[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C45H70N8O8S2 — CID 177289158

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)c2ccc(C(=O)C(CSC)CSC)cc2)C(C)C)cc1)C(C)C
InChIInChI=1S/C45H70N8O8S2/c1-26(2)36(41(56)47-8)52-43(58)38(28(5)6)53(9)45(60)61-23-30-14-20-34(21-15-30)50-40(55)35(13-12-22-48-44(46)59)51-42(57)37(27(3)4)49-29(7)31-16-18-32(19-17-31)39(54)33(24-62-10)25-63-11/h14-21,26-29,33,35-38,49H,12-13,22-25H2,1-11H3,(H,47,56)(H,50,55)(H,51,57)(H,52,58)(H3,46,48,59)/t29?,35-,36-,37-,38-/m0/s1
InChIKeyPVNJHMCLHZBGHK-LRCJTTJFSA-N
MW915.24 g/mol
LogP4.94
Rot. Bonds26

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 177289158) has the molecular formula C45H70N8O8S2 and a molecular weight of 915.24 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID177289158
Molecular FormulaC45H70N8O8S2
Molecular Weight915.24 g/mol
Exact Mass914.48
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)c2ccc(C(=O)C(CSC)CSC)cc2)C(C)C)cc1)C(C)C
InChIInChI=1S/C45H70N8O8S2/c1-26(2)36(41(56)47-8)52-43(58)38(28(5)6)53(9)45(60)61-23-30-14-20-34(21-15-30)50-40(55)35(13-12-22-48-44(46)59)51-42(57)37(27(3)4)49-29(7)31-16-18-32(19-17-31)39(54)33(24-62-10)25-63-11/h14-21,26-29,33,35-38,49H,12-13,22-25H2,1-11H3,(H,47,56)(H,50,55)(H,51,57)(H,52,58)(H3,46,48,59)/t29?,35-,36-,37-,38-/m0/s1
InChIKeyPVNJHMCLHZBGHK-LRCJTTJFSA-N
XLogP4.94
TPSA230.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.24
LogP ≤ 54.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate 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

[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 167189463
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 135219510
[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
CID 155188109
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 163368952
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
CID 167248692
[4-[[(2S)-2-[[(2S)-2-(2-acetylhydrazinyl)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170006728
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89196386
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
CID 174022503
CID 174022503

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 177289158) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)c2ccc(C(=O)C(CSC)CSC)cc2)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is PVNJHMCLHZBGHK-LRCJTTJFSA-N. The full InChI is InChI=1S/C45H70N8O8S2/c1-26(2)36(41(56)47-8)52-43(58)38(28(5)6)53(9)45(60)61-23-30-14-20-34(21-15-30)50-40(55)35(13-12-22-48-44(46)59)51-42(57)37(27(3)4)49-29(7)31-16-18-32(19-17-31)39(54)33(24-62-10)25-63-11/h14-21,26-29,33,35-38,49H,12-13,22-25H2,1-11H3,(H,47,56)(H,50,55)(H,51,57)(H,52,58)(H3,46,48,59)/t29?,35-,36-,37-,38-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 915.24 g/mol, XLogP of 4.94, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 177289158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).