[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane

C72H120N18O15S6 — CID 159713837

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane
SMILESCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)n2cc([C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCCCN3C(=O)CCC3=O)C(C)C)nn2)cc1.CC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C.S.S.S.S.S.S
InChIInChI=1S/C37H55N9O8.C35H53N9O7.6H2S/c1-23(2)20-28(41-31(48)11-7-6-8-19-45-32(49)16-17-33(45)50)35(51)42-34(24(3)4)29-21-46(44-43-29)30(10-9-18-39-37(38)53)36(52)40-27-14-12-26(13-15-27)22-54-25(5)47;1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25;;;;;;/h12-15,21,23-24,28,30,34H,6-11,16-20,22H2,1-5H3,(H,40,52)(H,41,48)(H,42,51)(H3,38,39,53);11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51);6*1H2/t28-,30?,34-;26-,28-,32-;;;;;;/m00....../s1
InChIKeyMZEGDAFMCIDEKG-WQOPEIAJSA-N
MW1670.26 g/mol
LogP6.15
Rot. Bonds43

About [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane

[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane (PubChem CID 159713837) has the molecular formula C72H120N18O15S6 and a molecular weight of 1670.26 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane
PubChem CID159713837
Molecular FormulaC72H120N18O15S6
Molecular Weight1670.26 g/mol
Exact Mass1668.75
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane
SMILESCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)n2cc([C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCCCN3C(=O)CCC3=O)C(C)C)nn2)cc1.CC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C.S.S.S.S.S.S
InChIInChI=1S/C37H55N9O8.C35H53N9O7.6H2S/c1-23(2)20-28(41-31(48)11-7-6-8-19-45-32(49)16-17-33(45)50)35(51)42-34(24(3)4)29-21-46(44-43-29)30(10-9-18-39-37(38)53)36(52)40-27-14-12-26(13-15-27)22-54-25(5)47;1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25;;;;;;/h12-15,21,23-24,28,30,34H,6-11,16-20,22H2,1-5H3,(H,40,52)(H,41,48)(H,42,51)(H3,38,39,53);11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51);6*1H2/t28-,30?,34-;26-,28-,32-;;;;;;/m00....../s1
InChIKeyMZEGDAFMCIDEKG-WQOPEIAJSA-N
XLogP6.15
TPSA467.55 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001670.26
LogP ≤ 56.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
CID 122577465
N-[(1S)-1-[1-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118167416
prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
CID 146608798
7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane
CID 161146303
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
CID 158152091
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 121390395
7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123675063
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 122577512
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane (CID 159713837) is [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane is CC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)n2cc([C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCCCN3C(=O)CCC3=O)C(C)C)nn2)cc1.CC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C.S.S.S.S.S.S.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane?
The InChIKey is MZEGDAFMCIDEKG-WQOPEIAJSA-N. The full InChI is InChI=1S/C37H55N9O8.C35H53N9O7.6H2S/c1-23(2)20-28(41-31(48)11-7-6-8-19-45-32(49)16-17-33(45)50)35(51)42-34(24(3)4)29-21-46(44-43-29)30(10-9-18-39-37(38)53)36(52)40-27-14-12-26(13-15-27)22-54-25(5)47;1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25;;;;;;/h12-15,21,23-24,28,30,34H,6-11,16-20,22H2,1-5H3,(H,40,52)(H,41,48)(H,42,51)(H3,38,39,53);11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51);6*1H2/t28-,30?,34-;26-,28-,32-;;;;;;/m00....../s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane?
[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane has a molecular weight of 1670.26 g/mol, XLogP of 6.15, 43 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane is sourced from PubChem (CID 159713837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).