(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C15H22N6O7 — CID 145455813

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N6O7/c16-8(3-7-5-18-6-19-7)13(25)20-9(1-2-11(17)22)14(26)21-10(15(27)28)4-12(23)24/h5-6,8-10H,1-4,16H2,(H2,17,22)(H,18,19)(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1
InChIKeyFYVHHKMHFPMBBG-GUBZILKMSA-N
MW398.38 g/mol
LogP-2.93
Rot. Bonds12

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 145455813) has the molecular formula C15H22N6O7 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID145455813
Molecular FormulaC15H22N6O7
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N6O7/c16-8(3-7-5-18-6-19-7)13(25)20-9(1-2-11(17)22)14(26)21-10(15(27)28)4-12(23)24/h5-6,8-10H,1-4,16H2,(H2,17,22)(H,18,19)(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1
InChIKeyFYVHHKMHFPMBBG-GUBZILKMSA-N
XLogP-2.93
TPSA230.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18493955
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145455782
5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18221280
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 145455815
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18495188
4-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18495128
2-[[6-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18495249
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18493532
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 145455832
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18496746
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18495229
2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18495071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 145455813) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is FYVHHKMHFPMBBG-GUBZILKMSA-N. The full InChI is InChI=1S/C15H22N6O7/c16-8(3-7-5-18-6-19-7)13(25)20-9(1-2-11(17)22)14(26)21-10(15(27)28)4-12(23)24/h5-6,8-10H,1-4,16H2,(H2,17,22)(H,18,19)(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 398.38 g/mol, XLogP of -2.93, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 145455813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).