methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate

C23H30N4O5S — CID 91230547

IUPACmethyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
SMILES[2H]C(Cc1ccccc1)[C@@H](O)CNC(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C23H30N4O5S/c1-15(2)21(24-14-17(28)10-9-16-7-5-4-6-8-16)33(30,31)18-11-12-19-20(13-18)26-22(25-19)27-23(29)32-3/h4-8,11-13,15,17,21,24,28H,9-10,14H2,1-3H3,(H2,25,26,27,29)/t17-,21?/m1/s1/i10D/t10?,17-,21?
InChIKeyOBYYMTPIYGSMBW-YYWWEGDDSA-N
MW475.59 g/mol
LogP3.08
Rot. Bonds10

About methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 91230547) has the molecular formula C23H30N4O5S and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
PubChem CID91230547
Molecular FormulaC23H30N4O5S
Molecular Weight475.59 g/mol
Exact Mass475.20
IUPAC Namemethyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
SMILES[2H]C(Cc1ccccc1)[C@@H](O)CNC(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C23H30N4O5S/c1-15(2)21(24-14-17(28)10-9-16-7-5-4-6-8-16)33(30,31)18-11-12-19-20(13-18)26-22(25-19)27-23(29)32-3/h4-8,11-13,15,17,21,24,28H,9-10,14H2,1-3H3,(H2,25,26,27,29)/t17-,21?/m1/s1/i10D/t10?,17-,21?
InChIKeyOBYYMTPIYGSMBW-YYWWEGDDSA-N
XLogP3.08
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
CID 173300178
methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22880862
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57066506
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 160844381
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate (CID 91230547) is methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate is [2H]C(Cc1ccccc1)[C@@H](O)CNC(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is OBYYMTPIYGSMBW-YYWWEGDDSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-15(2)21(24-14-17(28)10-9-16-7-5-4-6-8-16)33(30,31)18-11-12-19-20(13-18)26-22(25-19)27-23(29)32-3/h4-8,11-13,15,17,21,24,28H,9-10,14H2,1-3H3,(H2,25,26,27,29)/t17-,21?/m1/s1/i10D/t10?,17-,21?.
What are the key properties of methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91230547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).