(4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

C35H39NO4 — CID 57339615

IUPAC(4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2cccc3ccccc23)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C35H39NO4/c37-34(18-7-2-1-4-11-27-12-5-3-6-13-27)36-31(21-24-35(38)39)25-28-19-22-32(23-20-28)40-26-30-16-10-15-29-14-8-9-17-33(29)30/h3,5-6,8-10,12-17,19-20,22-23,31H,1-2,4,7,11,18,21,24-26H2,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyJJKPNVLZOSAPQH-HKBQPEDESA-N
MW537.70 g/mol
LogP7.50
Rot. Bonds16

About (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339615) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339615
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name(4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2cccc3ccccc23)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C35H39NO4/c37-34(18-7-2-1-4-11-27-12-5-3-6-13-27)36-31(21-24-35(38)39)25-28-19-22-32(23-20-28)40-26-30-16-10-15-29-14-8-9-17-33(29)30/h3,5-6,8-10,12-17,19-20,22-23,31H,1-2,4,7,11,18,21,24-26H2,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyJJKPNVLZOSAPQH-HKBQPEDESA-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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Related Compounds

CID 446400
CID 446400
CID 9870523
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CID 9806449
CID 9806449
CID 9957516
CID 9957516
CID 11592579
CID 11592579
CID 9850873
CID 9850873
CID 9873402
CID 9873402
CID 9893513
CID 9893513
CID 9914839
CID 9914839
CID 9916005
CID 9916005
CID 9937825
CID 9937825
CID 10163052
CID 10163052

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339615) is (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2cccc3ccccc23)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is JJKPNVLZOSAPQH-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39NO4/c37-34(18-7-2-1-4-11-27-12-5-3-6-13-27)36-31(21-24-35(38)39)25-28-19-22-32(23-20-28)40-26-30-16-10-15-29-14-8-9-17-33(29)30/h3,5-6,8-10,12-17,19-20,22-23,31H,1-2,4,7,11,18,21,24-26H2,(H,36,37)(H,38,39)/t31-/m0/s1.
What are the key properties of (4S)-5-[4-(naphthalen-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-[4-(naphthalen-1-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-1-ylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).