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

C29H36N4O5S — CID 118899165

IUPAC(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESC[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36N4O5S/c1-20(17-26(34)30-19-22-13-10-12-21-11-8-9-16-24(21)22)31-28(36)25(18-27(35)32-29(2,3)4)33-39(37,38)23-14-6-5-7-15-23/h5-16,20,25,33H,17-19H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)/t20-,25-/m0/s1
InChIKeyBFCWAUZQSCIIRQ-CPJSRVTESA-N
MW552.70 g/mol
LogP3.00
Rot. Bonds11

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

(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (PubChem CID 118899165) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
PubChem CID118899165
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESC[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36N4O5S/c1-20(17-26(34)30-19-22-13-10-12-21-11-8-9-16-24(21)22)31-28(36)25(18-27(35)32-29(2,3)4)33-39(37,38)23-14-6-5-7-15-23/h5-16,20,25,33H,17-19H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)/t20-,25-/m0/s1
InChIKeyBFCWAUZQSCIIRQ-CPJSRVTESA-N
XLogP3.00
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
CID 118899194
N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
CID 145021360
(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 158391459
(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 155535430
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 145021387
(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 129094803
2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-(naphthalen-1-ylmethyl)acetamide
CID 133163719
(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
CID 144886311
N-tert-butyl-2-(naphthalen-1-ylmethylamino)propanamide
CID 62050441
3-(tert-butylamino)-N-(naphthalen-1-ylmethyl)propanamide
CID 62369453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (CID 118899165) is (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The InChIKey is BFCWAUZQSCIIRQ-CPJSRVTESA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-20(17-26(34)30-19-22-13-10-12-21-11-8-9-16-24(21)22)31-28(36)25(18-27(35)32-29(2,3)4)33-39(37,38)23-14-6-5-7-15-23/h5-16,20,25,33H,17-19H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)/t20-,25-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide has a molecular weight of 552.70 g/mol, XLogP of 3.00, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 118899165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).