(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid

C33H40N2O5 — CID 57339608

IUPAC(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESCC(=O)Nc1ccccc1CCCCCCC(=O)N[C@@H](CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H40N2O5/c1-25(36)34-31-15-10-9-14-28(31)13-7-2-3-8-16-32(37)35-29(19-22-33(38)39)23-26-17-20-30(21-18-26)40-24-27-11-5-4-6-12-27/h4-6,9-12,14-15,17-18,20-21,29H,2-3,7-8,13,16,19,22-24H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyBOKKJXMQQMLRCQ-LJAQVGFWSA-N
MW544.69 g/mol
LogP6.31
Rot. Bonds17

About (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid

(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 57339608) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
PubChem CID57339608
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESCC(=O)Nc1ccccc1CCCCCCC(=O)N[C@@H](CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H40N2O5/c1-25(36)34-31-15-10-9-14-28(31)13-7-2-3-8-16-32(37)35-29(19-22-33(38)39)23-26-17-20-30(21-18-26)40-24-27-11-5-4-6-12-27/h4-6,9-12,14-15,17-18,20-21,29H,2-3,7-8,13,16,19,22-24H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyBOKKJXMQQMLRCQ-LJAQVGFWSA-N
XLogP6.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.31
H-Bond Donors ≤ 53
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-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid (CID 57339608) is (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid is CC(=O)Nc1ccccc1CCCCCCC(=O)N[C@@H](CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is BOKKJXMQQMLRCQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-25(36)34-31-15-10-9-14-28(31)13-7-2-3-8-16-32(37)35-29(19-22-33(38)39)23-26-17-20-30(21-18-26)40-24-27-11-5-4-6-12-27/h4-6,9-12,14-15,17-18,20-21,29H,2-3,7-8,13,16,19,22-24H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid?
(4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 544.69 g/mol, XLogP of 6.31, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[7-(2-acetamidophenyl)heptanoylamino]-5-(4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 57339608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).