(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide

C18H29N5O5S — CID 41144251

IUPAC(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](NC(N)=O)[C@@H](C)CC)cc1
InChIInChI=1S/C18H29N5O5S/c1-4-6-11-20-18(26)23-29(27,28)14-9-7-13(8-10-14)21-16(24)15(12(3)5-2)22-17(19)25/h7-10,12,15H,4-6,11H2,1-3H3,(H,21,24)(H3,19,22,25)(H2,20,23,26)/t12-,15+/m0/s1
InChIKeyICRMLBYCFDHVIN-SWLSCSKDSA-N
MW427.53 g/mol
LogP1.50
Rot. Bonds10

About (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide

(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 41144251) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
PubChem CID41144251
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Name(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](NC(N)=O)[C@@H](C)CC)cc1
InChIInChI=1S/C18H29N5O5S/c1-4-6-11-20-18(26)23-29(27,28)14-9-7-13(8-10-14)21-16(24)15(12(3)5-2)22-17(19)25/h7-10,12,15H,4-6,11H2,1-3H3,(H,21,24)(H3,19,22,25)(H2,20,23,26)/t12-,15+/m0/s1
InChIKeyICRMLBYCFDHVIN-SWLSCSKDSA-N
XLogP1.50
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 3391423
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295
(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 9223897
(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
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
(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
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide (CID 41144251) is (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](NC(N)=O)[C@@H](C)CC)cc1.
What is the InChIKey of (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is ICRMLBYCFDHVIN-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H29N5O5S/c1-4-6-11-20-18(26)23-29(27,28)14-9-7-13(8-10-14)21-16(24)15(12(3)5-2)22-17(19)25/h7-10,12,15H,4-6,11H2,1-3H3,(H,21,24)(H3,19,22,25)(H2,20,23,26)/t12-,15+/m0/s1.
What are the key properties of (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 427.53 g/mol, XLogP of 1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 41144251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).