(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid

C29H34N2O4 — CID 57339612

IUPAC(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(Oc2cccnc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C29H34N2O4/c32-28(13-7-2-1-4-9-23-10-5-3-6-11-23)31-25(16-19-29(33)34)21-24-14-17-26(18-15-24)35-27-12-8-20-30-22-27/h3,5-6,8,10-12,14-15,17-18,20,22,25H,1-2,4,7,9,13,16,19,21H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyXDZHEPMLPFJEOV-VWLOTQADSA-N
MW474.60 g/mol
LogP5.96
Rot. Bonds15

About (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid

(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid (PubChem CID 57339612) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid
PubChem CID57339612
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(Oc2cccnc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C29H34N2O4/c32-28(13-7-2-1-4-9-23-10-5-3-6-11-23)31-25(16-19-29(33)34)21-24-14-17-26(18-15-24)35-27-12-8-20-30-22-27/h3,5-6,8,10-12,14-15,17-18,20,22,25H,1-2,4,7,9,13,16,19,21H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyXDZHEPMLPFJEOV-VWLOTQADSA-N
XLogP5.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.96
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)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid (CID 57339612) is (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(Oc2cccnc2)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid?
The InChIKey is XDZHEPMLPFJEOV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O4/c32-28(13-7-2-1-4-9-23-10-5-3-6-11-23)31-25(16-19-29(33)34)21-24-14-17-26(18-15-24)35-27-12-8-20-30-22-27/h3,5-6,8,10-12,14-15,17-18,20,22,25H,1-2,4,7,9,13,16,19,21H2,(H,31,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid?
(4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(7-phenylheptanoylamino)-5-(4-pyridin-3-yloxyphenyl)pentanoic acid is sourced from PubChem (CID 57339612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).