3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H36N4O4 — CID 10142580

IUPAC3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c1-30(2,3)28(34-26(35)13-9-19-32-25-12-7-8-18-31-25)29(38)33-24(20-27(36)37)23-16-14-22(15-17-23)21-10-5-4-6-11-21/h4-8,10-12,14-18,24,28H,9,13,19-20H2,1-3H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t24?,28-/m0/s1
InChIKeySAELZUPGKPASED-AZKKKJBWSA-N
MW516.64 g/mol
LogP4.80
Rot. Bonds12

About 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10142580) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10142580
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c1-30(2,3)28(34-26(35)13-9-19-32-25-12-7-8-18-31-25)29(38)33-24(20-27(36)37)23-16-14-22(15-17-23)21-10-5-4-6-11-21/h4-8,10-12,14-18,24,28H,9,13,19-20H2,1-3H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t24?,28-/m0/s1
InChIKeySAELZUPGKPASED-AZKKKJBWSA-N
XLogP4.80
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10142580) is 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is SAELZUPGKPASED-AZKKKJBWSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)28(34-26(35)13-9-19-32-25-12-7-8-18-31-25)29(38)33-24(20-27(36)37)23-16-14-22(15-17-23)21-10-5-4-6-11-21/h4-8,10-12,14-18,24,28H,9,13,19-20H2,1-3H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t24?,28-/m0/s1.
What are the key properties of 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10142580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).