4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C25H32N6O8 — CID 18478262

IUPAC4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H32N6O8/c26-15(7-8-20(27)32)22(35)29-17(11-21(33)34)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)10-13-12-28-16-5-2-1-4-14(13)16/h1-2,4-5,12,15,17-19,28H,3,6-11,26H2,(H2,27,32)(H,29,35)(H,30,36)(H,33,34)(H,38,39)
InChIKeyJOJSHPMBOJRLGG-UHFFFAOYSA-N
MW544.57 g/mol
LogP-1.18
Rot. Bonds13

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

4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478262) has the molecular formula C25H32N6O8 and a molecular weight of 544.57 g/mol. Its IUPAC name is 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
PubChem CID18478262
Molecular FormulaC25H32N6O8
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H32N6O8/c26-15(7-8-20(27)32)22(35)29-17(11-21(33)34)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)10-13-12-28-16-5-2-1-4-14(13)16/h1-2,4-5,12,15,17-19,28H,3,6-11,26H2,(H2,27,32)(H,29,35)(H,30,36)(H,33,34)(H,38,39)
InChIKeyJOJSHPMBOJRLGG-UHFFFAOYSA-N
XLogP-1.18
TPSA238.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 5-1.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22700866
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483852
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-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18243202
4-amino-5-[[4-carboxy-1-[2-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19080702
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 19951502
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300074
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22659151
1-[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18483668
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18477919
4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19947739

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The InChIKey is JOJSHPMBOJRLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O8/c26-15(7-8-20(27)32)22(35)29-17(11-21(33)34)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)10-13-12-28-16-5-2-1-4-14(13)16/h1-2,4-5,12,15,17-19,28H,3,6-11,26H2,(H2,27,32)(H,29,35)(H,30,36)(H,33,34)(H,38,39).
What are the key properties of 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?
4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 544.57 g/mol, XLogP of -1.18, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).