3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

C25H34N6O8S — CID 18312714

IUPAC3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H34N6O8S/c1-40-9-8-15(26)22(35)29-17(6-7-20(27)32)23(36)30-18(11-21(33)34)24(37)31-19(25(38)39)10-13-12-28-16-5-3-2-4-14(13)16/h2-5,12,15,17-19,28H,6-11,26H2,1H3,(H2,27,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)
InChIKeyUKDCTWZBXPKPDU-UHFFFAOYSA-N
MW578.65 g/mol
LogP-0.93
Rot. Bonds17

About 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18312714) has the molecular formula C25H34N6O8S and a molecular weight of 578.65 g/mol. Its IUPAC name is 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID18312714
Molecular FormulaC25H34N6O8S
Molecular Weight578.65 g/mol
Exact Mass578.22
IUPAC Name3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H34N6O8S/c1-40-9-8-15(26)22(35)29-17(6-7-20(27)32)23(36)30-18(11-21(33)34)24(37)31-19(25(38)39)10-13-12-28-16-5-3-2-4-14(13)16/h2-5,12,15,17-19,28H,6-11,26H2,1H3,(H2,27,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)
InChIKeyUKDCTWZBXPKPDU-UHFFFAOYSA-N
XLogP-0.93
TPSA246.80 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 5-0.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312316
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18312583
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19998396
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 22656942
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311396
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18312582
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18483011
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18481012
2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18231590
5-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19946952
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18220846
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311136

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 18312714) is 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is UKDCTWZBXPKPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O8S/c1-40-9-8-15(26)22(35)29-17(6-7-20(27)32)23(36)30-18(11-21(33)34)24(37)31-19(25(38)39)10-13-12-28-16-5-3-2-4-14(13)16/h2-5,12,15,17-19,28H,6-11,26H2,1H3,(H2,27,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39).
What are the key properties of 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 578.65 g/mol, XLogP of -0.93, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18312714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).