(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid

C30H36N4O4 — CID 90665788

IUPAC(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c31-18-8-7-13-25(32)29(36)34-26(24-16-14-23(15-17-24)22-11-5-2-6-12-22)20-28(35)33-27(30(37)38)19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25-27H,7-8,13,18-20,31-32H2,(H,33,35)(H,34,36)(H,37,38)/t25-,26+,27-/m0/s1
InChIKeySNAOCLZEABCIRL-VJGNERBWSA-N
MW516.64 g/mol
LogP3.17
Rot. Bonds14

About (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 90665788) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID90665788
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4/c31-18-8-7-13-25(32)29(36)34-26(24-16-14-23(15-17-24)22-11-5-2-6-12-22)20-28(35)33-27(30(37)38)19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25-27H,7-8,13,18-20,31-32H2,(H,33,35)(H,34,36)(H,37,38)/t25-,26+,27-/m0/s1
InChIKeySNAOCLZEABCIRL-VJGNERBWSA-N
XLogP3.17
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.17
H-Bond Donors ≤ 55
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 (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 90665788) is (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid is NCCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SNAOCLZEABCIRL-VJGNERBWSA-N. The full InChI is InChI=1S/C30H36N4O4/c31-18-8-7-13-25(32)29(36)34-26(24-16-14-23(15-17-24)22-11-5-2-6-12-22)20-28(35)33-27(30(37)38)19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25-27H,7-8,13,18-20,31-32H2,(H,33,35)(H,34,36)(H,37,38)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 516.64 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90665788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).