(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide

C27H27N5O5S — CID 118047679

IUPAC(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide
SMILESCc1nc(-c2ccc(CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)NS(=O)(=O)c3ccccc3)cc2)no1
InChIInChI=1S/C27H27N5O5S/c1-19-28-25(30-37-19)22-15-13-21(14-16-22)18-32(2)26(33)24(17-20-9-5-3-6-10-20)29-27(34)31-38(35,36)23-11-7-4-8-12-23/h3-16,24H,17-18H2,1-2H3,(H2,29,31,34)/t24-/m0/s1
InChIKeyTVVCXKIIEZBGKJ-DEOSSOPVSA-N
MW533.61 g/mol
LogP3.30
Rot. Bonds9

About (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide

(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide (PubChem CID 118047679) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide
PubChem CID118047679
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide
SMILESCc1nc(-c2ccc(CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)NS(=O)(=O)c3ccccc3)cc2)no1
InChIInChI=1S/C27H27N5O5S/c1-19-28-25(30-37-19)22-15-13-21(14-16-22)18-32(2)26(33)24(17-20-9-5-3-6-10-20)29-27(34)31-38(35,36)23-11-7-4-8-12-23/h3-16,24H,17-18H2,1-2H3,(H2,29,31,34)/t24-/m0/s1
InChIKeyTVVCXKIIEZBGKJ-DEOSSOPVSA-N
XLogP3.30
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide (CID 118047679) is (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide is Cc1nc(-c2ccc(CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)NS(=O)(=O)c3ccccc3)cc2)no1.
What is the InChIKey of (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The InChIKey is TVVCXKIIEZBGKJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-19-28-25(30-37-19)22-15-13-21(14-16-22)18-32(2)26(33)24(17-20-9-5-3-6-10-20)29-27(34)31-38(35,36)23-11-7-4-8-12-23/h3-16,24H,17-18H2,1-2H3,(H2,29,31,34)/t24-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
(2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 533.61 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonylcarbamoylamino)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 118047679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).