(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

C30H38N4O5S — CID 118899158

IUPAC(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C30H38N4O5S/c1-20-13-15-24(16-14-20)40(38,39)34-26(18-28(36)33-30(3,4)5)29(37)32-21(2)17-27(35)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,26-/m0/s1
InChIKeyVITDJXMDPKLTET-LVXARBLLSA-N
MW566.72 g/mol
LogP3.31
Rot. Bonds11

About (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (PubChem CID 118899158) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
PubChem CID118899158
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C30H38N4O5S/c1-20-13-15-24(16-14-20)40(38,39)34-26(18-28(36)33-30(3,4)5)29(37)32-21(2)17-27(35)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,26-/m0/s1
InChIKeyVITDJXMDPKLTET-LVXARBLLSA-N
XLogP3.31
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (CID 118899158) is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The InChIKey is VITDJXMDPKLTET-LVXARBLLSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-20-13-15-24(16-14-20)40(38,39)34-26(18-28(36)33-30(3,4)5)29(37)32-21(2)17-27(35)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,26-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide has a molecular weight of 566.72 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 118899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).