(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

C35H39NO4 — CID 57339616

IUPAC(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C35H39NO4/c37-34(15-7-2-1-4-10-27-11-5-3-6-12-27)36-32(20-23-35(38)39)25-28-17-21-33(22-18-28)40-26-29-16-19-30-13-8-9-14-31(30)24-29/h3,5-6,8-9,11-14,16-19,21-22,24,32H,1-2,4,7,10,15,20,23,25-26H2,(H,36,37)(H,38,39)/t32-/m0/s1
InChIKeyWXPFHCROPYSYLQ-YTTGMZPUSA-N
MW537.70 g/mol
LogP7.50
Rot. Bonds16

About (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339616) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339616
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C35H39NO4/c37-34(15-7-2-1-4-10-27-11-5-3-6-12-27)36-32(20-23-35(38)39)25-28-17-21-33(22-18-28)40-26-29-16-19-30-13-8-9-14-31(30)24-29/h3,5-6,8-9,11-14,16-19,21-22,24,32H,1-2,4,7,10,15,20,23,25-26H2,(H,36,37)(H,38,39)/t32-/m0/s1
InChIKeyWXPFHCROPYSYLQ-YTTGMZPUSA-N
XLogP7.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.50
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-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339616) is (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is WXPFHCROPYSYLQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H39NO4/c37-34(15-7-2-1-4-10-27-11-5-3-6-12-27)36-32(20-23-35(38)39)25-28-17-21-33(22-18-28)40-26-29-16-19-30-13-8-9-14-31(30)24-29/h3,5-6,8-9,11-14,16-19,21-22,24,32H,1-2,4,7,10,15,20,23,25-26H2,(H,36,37)(H,38,39)/t32-/m0/s1.
What are the key properties of (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid has a molecular weight of 537.70 g/mol, XLogP of 7.50, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(naphthalen-2-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).