(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

C31H42N6O10S — CID 129179646

IUPAC(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESCSC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C31H42N6O10S/c1-19(48-2)30(45)47-18-20-9-11-21(12-10-20)34-28(43)22(7-6-15-33-31(32)46)36-29(44)23(17-27(41)42)35-24(38)8-4-3-5-16-37-25(39)13-14-26(37)40/h9-14,19,22-23H,3-8,15-18H2,1-2H3,(H,34,43)(H,35,38)(H,36,44)(H,41,42)(H3,32,33,46)/t19?,22-,23-/m0/s1
InChIKeyZGMZDKFFCQUAAN-MXQSGTKOSA-N
MW690.78 g/mol
LogP0.80
Rot. Bonds21

About (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 129179646) has the molecular formula C31H42N6O10S and a molecular weight of 690.78 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
PubChem CID129179646
Molecular FormulaC31H42N6O10S
Molecular Weight690.78 g/mol
Exact Mass690.27
IUPAC Name(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESCSC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C31H42N6O10S/c1-19(48-2)30(45)47-18-20-9-11-21(12-10-20)34-28(43)22(7-6-15-33-31(32)46)36-29(44)23(17-27(41)42)35-24(38)8-4-3-5-16-37-25(39)13-14-26(37)40/h9-14,19,22-23H,3-8,15-18H2,1-2H3,(H,34,43)(H,35,38)(H,36,44)(H,41,42)(H3,32,33,46)/t19?,22-,23-/m0/s1
InChIKeyZGMZDKFFCQUAAN-MXQSGTKOSA-N
XLogP0.80
TPSA243.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(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
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146555536
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129179686
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 138512651
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
(2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
CID 166769133
[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-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate
CID 138512709
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 129179646) is (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is CSC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The InChIKey is ZGMZDKFFCQUAAN-MXQSGTKOSA-N. The full InChI is InChI=1S/C31H42N6O10S/c1-19(48-2)30(45)47-18-20-9-11-21(12-10-20)34-28(43)22(7-6-15-33-31(32)46)36-29(44)23(17-27(41)42)35-24(38)8-4-3-5-16-37-25(39)13-14-26(37)40/h9-14,19,22-23H,3-8,15-18H2,1-2H3,(H,34,43)(H,35,38)(H,36,44)(H,41,42)(H3,32,33,46)/t19?,22-,23-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 690.78 g/mol, XLogP of 0.80, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 129179646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).