(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide

C30H35N3O4S — CID 139968472

IUPAC(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H35N3O4S/c1-21(2)18-26(25-13-9-12-24(19-25)23-10-5-4-6-11-23)30(35)32-27-16-15-22(3)33(20-28(27)34)38(36,37)29-14-7-8-17-31-29/h4-14,17,19,21-22,26-27H,15-16,18,20H2,1-3H3,(H,32,35)/t22-,26+,27+/m1/s1
InChIKeyCHAYLTJYSWEUAP-ICTDUYRTSA-N
MW533.69 g/mol
LogP4.81
Rot. Bonds8

About (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide

(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide (PubChem CID 139968472) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide
PubChem CID139968472
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H35N3O4S/c1-21(2)18-26(25-13-9-12-24(19-25)23-10-5-4-6-11-23)30(35)32-27-16-15-22(3)33(20-28(27)34)38(36,37)29-14-7-8-17-31-29/h4-14,17,19,21-22,26-27H,15-16,18,20H2,1-3H3,(H,32,35)/t22-,26+,27+/m1/s1
InChIKeyCHAYLTJYSWEUAP-ICTDUYRTSA-N
XLogP4.81
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide?
The IUPAC name of (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide (CID 139968472) is (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide is CC(C)C[C@H](C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide?
The InChIKey is CHAYLTJYSWEUAP-ICTDUYRTSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-21(2)18-26(25-13-9-12-24(19-25)23-10-5-4-6-11-23)30(35)32-27-16-15-22(3)33(20-28(27)34)38(36,37)29-14-7-8-17-31-29/h4-14,17,19,21-22,26-27H,15-16,18,20H2,1-3H3,(H,32,35)/t22-,26+,27+/m1/s1.
What are the key properties of (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide?
(2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide has a molecular weight of 533.69 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]-2-(3-phenylphenyl)pentanamide is sourced from PubChem (CID 139968472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).