(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid

C30H36N2O4 — CID 57339609

IUPAC(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1
InChIInChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-12-8-20-31-22-25)32-27(16-19-30(34)35)21-24-14-17-28(18-15-24)36-23-26-10-5-3-6-11-26/h3,5-6,8,10-12,14-15,17-18,20,22,27H,1-2,4,7,9,13,16,19,21,23H2,(H,32,33)(H,34,35)/t27-/m0/s1
InChIKeyZNSZBPRTOHSRSZ-MHZLTWQESA-N
MW488.63 g/mol
LogP5.75
Rot. Bonds16

About (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid

(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid (PubChem CID 57339609) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid
PubChem CID57339609
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1
InChIInChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-12-8-20-31-22-25)32-27(16-19-30(34)35)21-24-14-17-28(18-15-24)36-23-26-10-5-3-6-11-26/h3,5-6,8,10-12,14-15,17-18,20,22,27H,1-2,4,7,9,13,16,19,21,23H2,(H,32,33)(H,34,35)/t27-/m0/s1
InChIKeyZNSZBPRTOHSRSZ-MHZLTWQESA-N
XLogP5.75
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid (CID 57339609) is (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1.
What is the InChIKey of (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid?
The InChIKey is ZNSZBPRTOHSRSZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-12-8-20-31-22-25)32-27(16-19-30(34)35)21-24-14-17-28(18-15-24)36-23-26-10-5-3-6-11-26/h3,5-6,8,10-12,14-15,17-18,20,22,27H,1-2,4,7,9,13,16,19,21,23H2,(H,32,33)(H,34,35)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid?
(4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid has a molecular weight of 488.63 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-phenylmethoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).