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

C29H30N4O4S — CID 146013153

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccn3)cccc12
InChIInChI=1S/C29H30N4O4S/c1-29(2,3)33-38(36,37)26-17-10-13-21-22(26)14-9-16-23(21)31-28(35)25(19-20-11-5-4-6-12-20)32-27(34)24-15-7-8-18-30-24/h4-18,25,33H,19H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyJZOBREFCPPFGFL-VWLOTQADSA-N
MW530.65 g/mol
LogP4.29
Rot. Bonds8

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

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide (PubChem CID 146013153) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
PubChem CID146013153
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccn3)cccc12
InChIInChI=1S/C29H30N4O4S/c1-29(2,3)33-38(36,37)26-17-10-13-21-22(26)14-9-16-23(21)31-28(35)25(19-20-11-5-4-6-12-20)32-27(34)24-15-7-8-18-30-24/h4-18,25,33H,19H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyJZOBREFCPPFGFL-VWLOTQADSA-N
XLogP4.29
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide (CID 146013153) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccn3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide?
The InChIKey is JZOBREFCPPFGFL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-29(2,3)33-38(36,37)26-17-10-13-21-22(26)14-9-16-23(21)31-28(35)25(19-20-11-5-4-6-12-20)32-27(34)24-15-7-8-18-30-24/h4-18,25,33H,19H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]pyridine-2-carboxamide is sourced from PubChem (CID 146013153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).