3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H36N4O4 — CID 10142581

IUPAC3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c1-21(2)29(34-27(35)13-7-9-19-32-26-12-6-8-18-31-26)30(38)33-25(20-28(36)37)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-6,8,10-12,14-18,21,25,29H,7,9,13,19-20H2,1-2H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t25?,29-/m1/s1
InChIKeyNODBRHWQWQOCEA-SNSSHHSLSA-N
MW516.64 g/mol
LogP4.80
Rot. Bonds14

About 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10142581) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10142581
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c1-21(2)29(34-27(35)13-7-9-19-32-26-12-6-8-18-31-26)30(38)33-25(20-28(36)37)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-6,8,10-12,14-18,21,25,29H,7,9,13,19-20H2,1-2H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t25?,29-/m1/s1
InChIKeyNODBRHWQWQOCEA-SNSSHHSLSA-N
XLogP4.80
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
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-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10142581) is 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is NODBRHWQWQOCEA-SNSSHHSLSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-21(2)29(34-27(35)13-7-9-19-32-26-12-6-8-18-31-26)30(38)33-25(20-28(36)37)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-6,8,10-12,14-18,21,25,29H,7,9,13,19-20H2,1-2H3,(H,31,32)(H,33,38)(H,34,35)(H,36,37)/t25?,29-/m1/s1.
What are the key properties of 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10142581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).