2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H34N6O6S — CID 22657162

IUPAC2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H34N6O6S/c1-38-10-8-18(29-22(33)16(26)12-21(27)32)24(35)31-9-4-7-20(31)23(34)30-19(25(36)37)11-14-13-28-17-6-3-2-5-15(14)17/h2-3,5-6,13,16,18-20,28H,4,7-12,26H2,1H3,(H2,27,32)(H,29,33)(H,30,34)(H,36,37)
InChIKeyQMYIKFLZQKKGPN-UHFFFAOYSA-N
MW546.65 g/mol
LogP-0.29
Rot. Bonds13

About 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22657162) has the molecular formula C25H34N6O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22657162
Molecular FormulaC25H34N6O6S
Molecular Weight546.65 g/mol
Exact Mass546.23
IUPAC Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H34N6O6S/c1-38-10-8-18(29-22(33)16(26)12-21(27)32)24(35)31-9-4-7-20(31)23(34)30-19(25(36)37)11-14-13-28-17-6-3-2-5-15(14)17/h2-3,5-6,13,16,18-20,28H,4,7-12,26H2,1H3,(H2,27,32)(H,29,33)(H,30,34)(H,36,37)
InChIKeyQMYIKFLZQKKGPN-UHFFFAOYSA-N
XLogP-0.29
TPSA200.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22659112
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22659151
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 25192145
6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 19947117
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19942741
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51353543
4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478262
2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18303400
2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 19944726
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999355
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145457087
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999495

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22657162) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QMYIKFLZQKKGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O6S/c1-38-10-8-18(29-22(33)16(26)12-21(27)32)24(35)31-9-4-7-20(31)23(34)30-19(25(36)37)11-14-13-28-17-6-3-2-5-15(14)17/h2-3,5-6,13,16,18-20,28H,4,7-12,26H2,1H3,(H2,27,32)(H,29,33)(H,30,34)(H,36,37).
What are the key properties of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 546.65 g/mol, XLogP of -0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22657162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).