(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid

C31H45NO4 — CID 57339619

IUPAC(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid
SMILESCCCCCCCOc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1
InChIInChI=1S/C31H45NO4/c1-2-3-4-7-13-24-36-29-21-18-27(19-22-29)25-28(20-23-31(34)35)32-30(33)17-12-6-5-9-14-26-15-10-8-11-16-26/h8,10-11,15-16,18-19,21-22,28H,2-7,9,12-14,17,20,23-25H2,1H3,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyFAOVJWRWPPNCMY-NDEPHWFRSA-N
MW495.70 g/mol
LogP7.12
Rot. Bonds20

About (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339619) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339619
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid
SMILESCCCCCCCOc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1
InChIInChI=1S/C31H45NO4/c1-2-3-4-7-13-24-36-29-21-18-27(19-22-29)25-28(20-23-31(34)35)32-30(33)17-12-6-5-9-14-26-15-10-8-11-16-26/h8,10-11,15-16,18-19,21-22,28H,2-7,9,12-14,17,20,23-25H2,1H3,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyFAOVJWRWPPNCMY-NDEPHWFRSA-N
XLogP7.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339619) is (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid is CCCCCCCOc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1.
What is the InChIKey of (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is FAOVJWRWPPNCMY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H45NO4/c1-2-3-4-7-13-24-36-29-21-18-27(19-22-29)25-28(20-23-31(34)35)32-30(33)17-12-6-5-9-14-26-15-10-8-11-16-26/h8,10-11,15-16,18-19,21-22,28H,2-7,9,12-14,17,20,23-25H2,1H3,(H,32,33)(H,34,35)/t28-/m0/s1.
What are the key properties of (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid has a molecular weight of 495.70 g/mol, XLogP of 7.12, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-heptoxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).