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

C30H38N4O4S2 — CID 118899194

IUPAC(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=S)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C30H38N4O4S2/c1-20-13-15-24(16-14-20)40(37,38)34-26(17-18-27(35)33-30(3,4)5)28(36)32-21(2)29(39)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,39)(H,32,36)(H,33,35)/t21-,26-/m0/s1
InChIKeyQKADXQKMRPQJFK-LVXARBLLSA-N
MW582.79 g/mol
LogP4.11
Rot. Bonds11

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

(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide (PubChem CID 118899194) has the molecular formula C30H38N4O4S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
PubChem CID118899194
Molecular FormulaC30H38N4O4S2
Molecular Weight582.79 g/mol
Exact Mass582.23
IUPAC Name(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=S)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C30H38N4O4S2/c1-20-13-15-24(16-14-20)40(37,38)34-26(17-18-27(35)33-30(3,4)5)28(36)32-21(2)29(39)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,39)(H,32,36)(H,33,35)/t21-,26-/m0/s1
InChIKeyQKADXQKMRPQJFK-LVXARBLLSA-N
XLogP4.11
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide?
The IUPAC name of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide (CID 118899194) is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=S)NCc2cccc3ccccc23)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide?
The InChIKey is QKADXQKMRPQJFK-LVXARBLLSA-N. The full InChI is InChI=1S/C30H38N4O4S2/c1-20-13-15-24(16-14-20)40(37,38)34-26(17-18-27(35)33-30(3,4)5)28(36)32-21(2)29(39)31-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-16,21,26,34H,17-19H2,1-5H3,(H,31,39)(H,32,36)(H,33,35)/t21-,26-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide?
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide has a molecular weight of 582.79 g/mol, XLogP of 4.11, 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)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide is sourced from PubChem (CID 118899194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).