(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid

C31H36N2O6 — CID 57339610

IUPAC(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H36N2O6/c34-30(14-7-2-1-4-9-24-12-8-13-28(22-24)33(37)38)32-27(17-20-31(35)36)21-25-15-18-29(19-16-25)39-23-26-10-5-3-6-11-26/h3,5-6,8,10-13,15-16,18-19,22,27H,1-2,4,7,9,14,17,20-21,23H2,(H,32,34)(H,35,36)/t27-/m0/s1
InChIKeyAMYOTDHSBDRSBF-MHZLTWQESA-N
MW532.64 g/mol
LogP6.26
Rot. Bonds17

About (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid

(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 57339610) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
PubChem CID57339610
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H36N2O6/c34-30(14-7-2-1-4-9-24-12-8-13-28(22-24)33(37)38)32-27(17-20-31(35)36)21-25-15-18-29(19-16-25)39-23-26-10-5-3-6-11-26/h3,5-6,8,10-13,15-16,18-19,22,27H,1-2,4,7,9,14,17,20-21,23H2,(H,32,34)(H,35,36)/t27-/m0/s1
InChIKeyAMYOTDHSBDRSBF-MHZLTWQESA-N
XLogP6.26
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid (CID 57339610) is (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is AMYOTDHSBDRSBF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O6/c34-30(14-7-2-1-4-9-24-12-8-13-28(22-24)33(37)38)32-27(17-20-31(35)36)21-25-15-18-29(19-16-25)39-23-26-10-5-3-6-11-26/h3,5-6,8,10-13,15-16,18-19,22,27H,1-2,4,7,9,14,17,20-21,23H2,(H,32,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
(4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 532.64 g/mol, XLogP of 6.26, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[7-(3-nitrophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 57339610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).