(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide

C18H30N4O4S — CID 9223897

IUPAC(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc1
InChIInChI=1S/C18H30N4O4S/c1-5-7-12-22(4)27(25,26)15-10-8-14(9-11-15)20-17(23)16(13(3)6-2)21-18(19)24/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)(H3,19,21,24)/t13-,16-/m0/s1
InChIKeyPBYMGRWMUPFQHA-BBRMVZONSA-N
MW398.53 g/mol
LogP2.13
Rot. Bonds10

About (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide

(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 9223897) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide
PubChem CID9223897
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc1
InChIInChI=1S/C18H30N4O4S/c1-5-7-12-22(4)27(25,26)15-10-8-14(9-11-15)20-17(23)16(13(3)6-2)21-18(19)24/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)(H3,19,21,24)/t13-,16-/m0/s1
InChIKeyPBYMGRWMUPFQHA-BBRMVZONSA-N
XLogP2.13
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 3391423
(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 41144251
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylbutanamide
CID 42905378
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
(2S,3S)-2-(carbamoylamino)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methylpentanamide
CID 9474012
(2S,3S)-2-(carbamoylamino)-N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-methylpentanamide
CID 32554764
(2S,3R)-2-(carbamoylamino)-N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-methylpentanamide
CID 32554758

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide (CID 9223897) is (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide is CCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc1.
What is the InChIKey of (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is PBYMGRWMUPFQHA-BBRMVZONSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-5-7-12-22(4)27(25,26)15-10-8-14(9-11-15)20-17(23)16(13(3)6-2)21-18(19)24/h8-11,13,16H,5-7,12H2,1-4H3,(H,20,23)(H3,19,21,24)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide?
(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 398.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 9223897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).