N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide

C28H29N5O4S — CID 142474763

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)33-38(36,37)24-15-8-12-20-21(24)13-7-14-22(20)31-26(34)23(18-19-10-5-4-6-11-19)32-27(35)25-29-16-9-17-30-25/h4-17,23,33H,18H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1
InChIKeyAPIMXUDTMIUDED-QHCPKHFHSA-N
MW531.64 g/mol
LogP3.69
Rot. Bonds8

About N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide (PubChem CID 142474763) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide
PubChem CID142474763
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)33-38(36,37)24-15-8-12-20-21(24)13-7-14-22(20)31-26(34)23(18-19-10-5-4-6-11-19)32-27(35)25-29-16-9-17-30-25/h4-17,23,33H,18H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1
InChIKeyAPIMXUDTMIUDED-QHCPKHFHSA-N
XLogP3.69
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ihmt-mst1-58
CID 162477909
(S)-N-(1-((5-(N-(tert-Butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)picolinamide
CID 146013153
N-(4-{[(1-butyrylpiperidin-4-yl)amino]sulfonyl}-1-naphthyl)-1-methyl-1H-imidazole-2-carboxamide
CID 16105864
N-[(2S)-5-[(5-amino-2-pyridinyl)amino]-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 44305529
4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide
CID 168271310
N-cyclopropyl-4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 168275427
4-[[7-(2-ethylphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 168282806
4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 168289097
N-(cyclopropylmethyl)-4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 168291703
4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168296754
US10035760, Example CA-110
CID 118038658
US10035760, Example CA-105
CID 118038804

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide (CID 142474763) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide?
The InChIKey is APIMXUDTMIUDED-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-28(2,3)33-38(36,37)24-15-8-12-20-21(24)13-7-14-22(20)31-26(34)23(18-19-10-5-4-6-11-19)32-27(35)25-29-16-9-17-30-25/h4-17,23,33H,18H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 142474763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).