(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

C31H43NO4 — CID 57339613

IUPAC(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C31H43NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3,6-7,12-13,17-18,20-21,27-28H,1-2,4-5,8-11,14-16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyAQMKBMIBDNVZBN-NDEPHWFRSA-N
MW493.69 g/mol
LogP6.73
Rot. Bonds16

About (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339613) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339613
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C31H43NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3,6-7,12-13,17-18,20-21,27-28H,1-2,4-5,8-11,14-16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyAQMKBMIBDNVZBN-NDEPHWFRSA-N
XLogP6.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.73
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-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339613) is (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is AQMKBMIBDNVZBN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3,6-7,12-13,17-18,20-21,27-28H,1-2,4-5,8-11,14-16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1.
What are the key properties of (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid has a molecular weight of 493.69 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(cyclohexylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).