(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

C30H41N3O3 — CID 67550032

IUPAC(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O3/c1-2-3-15-28(34)26(20-22-16-17-22)29(35)32-27-14-7-8-18-33(30(27)36)21-23-10-9-13-25(19-23)31-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28,31,34H,2-3,7-8,14-18,20-21H2,1H3,(H,32,35)/t26-,27+,28+/m1/s1
InChIKeyXXVWMUGAMLOSSW-PKTNWEFCSA-N
MW491.68 g/mol
LogP5.39
Rot. Bonds12

About (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 67550032) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID67550032
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O3/c1-2-3-15-28(34)26(20-22-16-17-22)29(35)32-27-14-7-8-18-33(30(27)36)21-23-10-9-13-25(19-23)31-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28,31,34H,2-3,7-8,14-18,20-21H2,1H3,(H,32,35)/t26-,27+,28+/m1/s1
InChIKeyXXVWMUGAMLOSSW-PKTNWEFCSA-N
XLogP5.39
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 67550032) is (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3)c2)C1=O.
What is the InChIKey of (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is XXVWMUGAMLOSSW-PKTNWEFCSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-2-3-15-28(34)26(20-22-16-17-22)29(35)32-27-14-7-8-18-33(30(27)36)21-23-10-9-13-25(19-23)31-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28,31,34H,2-3,7-8,14-18,20-21H2,1H3,(H,32,35)/t26-,27+,28+/m1/s1.
What are the key properties of (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 491.68 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 67550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).