CID 16130981

58694-52-3

Structural Information

Molecular Formula
C106H180N34O23S5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(CC)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCSC)C(=O)NC(CS)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C106H180N34O23S5/c1-11-56(7)83(137-93(151)68(32-24-39-118-106(115)116)126-97(155)73(45-80(112)141)130-101(159)78(53-167)136-98(156)74(46-81(113)142)131-100(158)77(52-166)135-94(152)70(42-55(5)6)128-87(145)58(9)111)103(161)138-84(57(8)12-2)104(162)139-85(59(13-3)14-4)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-168-10)92(150)134-76(51-165)99(157)129-71(43-60-47-119-63-27-16-15-26-62(60)63)95(153)125-66(29-18-21-36-108)90(148)124-67(30-19-22-37-109)91(149)133-75(50-164)88(146)120-49-82(143)122-65(31-23-38-110)89(147)123-64(86(114)144)28-17-20-35-107/h15-16,26-27,47-48,54-59,64-79,83-85,119,164-167H,11-14,17-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,77-,78-,79-,83-,84-,85-/m0/s1
InChIKey
QWKNGDWCZWKGME-NPHAJLTCSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[2-[[(2S)-5-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

109
References

0
Patents

2457.2563 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2458.2636 468.4
[M+Na]+ 2480.2455 452.1
[M-H]- 2456.2490 468.9
[M+NH4]+ 2475.2901 458.3
[M+K]+ 2496.2195 452.4
[M+H-H2O]+ 2440.2536 445.5
[M+HCOO]- 2502.2545 451.9
[M+CH3COO]- 2516.2702 447.4
[M+Na-2H]- 2478.2310 476.8
[M]+ 2457.2558 427.4
[M]- 2457.2568 427.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.