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

C29H35N3O4S — CID 146013722

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCC3)cccc12
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)32-37(35,36)26-18-10-15-22-23(26)16-9-17-24(22)30-28(34)25(19-20-11-5-4-6-12-20)31-27(33)21-13-7-8-14-21/h4-6,9-12,15-18,21,25,32H,7-8,13-14,19H2,1-3H3,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyQECQIZIVMWVPGS-VWLOTQADSA-N
MW521.68 g/mol
LogP4.77
Rot. Bonds8

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

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide (PubChem CID 146013722) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
PubChem CID146013722
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCC3)cccc12
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)32-37(35,36)26-18-10-15-22-23(26)16-9-17-24(22)30-28(34)25(19-20-11-5-4-6-12-20)31-27(33)21-13-7-8-14-21/h4-6,9-12,15-18,21,25,32H,7-8,13-14,19H2,1-3H3,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyQECQIZIVMWVPGS-VWLOTQADSA-N
XLogP4.77
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide (CID 146013722) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCC3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
The InChIKey is QECQIZIVMWVPGS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-29(2,3)32-37(35,36)26-18-10-15-22-23(26)16-9-17-24(22)30-28(34)25(19-20-11-5-4-6-12-20)31-27(33)21-13-7-8-14-21/h4-6,9-12,15-18,21,25,32H,7-8,13-14,19H2,1-3H3,(H,30,34)(H,31,33)/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]cyclopentanecarboxamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide has a molecular weight of 521.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]cyclopentanecarboxamide is sourced from PubChem (CID 146013722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).