2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C25H32N6O8 — CID 19944726

IUPAC2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32N6O8/c26-15(10-13-12-28-16-5-2-1-4-14(13)16)22(35)29-17(7-8-20(27)32)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)11-21(33)34/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)
InChIKeyZCGJMQODDMJBQO-UHFFFAOYSA-N
MW544.57 g/mol
LogP-1.18
Rot. Bonds13

About 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 19944726) has the molecular formula C25H32N6O8 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID19944726
Molecular FormulaC25H32N6O8
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32N6O8/c26-15(10-13-12-28-16-5-2-1-4-14(13)16)22(35)29-17(7-8-20(27)32)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)11-21(33)34/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)
InChIKeyZCGJMQODDMJBQO-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 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

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
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944339
(2R)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 145458347
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944328
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19942735
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19949507
1-[5-amino-2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19944578
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19948707
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19947964
4-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19949503
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 19944726) is 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is ZCGJMQODDMJBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O8/c26-15(10-13-12-28-16-5-2-1-4-14(13)16)22(35)29-17(7-8-20(27)32)24(37)31-9-3-6-19(31)23(36)30-18(25(38)39)11-21(33)34/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 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic 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 2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 19944726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).