benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C31H37N5O7S — CID 57066506

IUPACbenzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C31H37N5O7S/c1-21(2)18-36(44(40,41)24-14-15-25-26(17-24)33-29(32-25)35-30(38)42-3)19-28(37)27(16-22-10-6-4-7-11-22)34-31(39)43-20-23-12-8-5-9-13-23/h4-15,17,21,27-28,37H,16,18-20H2,1-3H3,(H,34,39)(H2,32,33,35,38)/t27?,28-/m1/s1
InChIKeyRFEAYCVZNGVHIW-PLYLYKGUSA-N
MW623.73 g/mol
LogP4.29
Rot. Bonds13

About benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57066506) has the molecular formula C31H37N5O7S and a molecular weight of 623.73 g/mol. Its IUPAC name is benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID57066506
Molecular FormulaC31H37N5O7S
Molecular Weight623.73 g/mol
Exact Mass623.24
IUPAC Namebenzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C31H37N5O7S/c1-21(2)18-36(44(40,41)24-14-15-25-26(17-24)33-29(32-25)35-30(38)42-3)19-28(37)27(16-22-10-6-4-7-11-22)34-31(39)43-20-23-12-8-5-9-13-23/h4-15,17,21,27-28,37H,16,18-20H2,1-3H3,(H,34,39)(H2,32,33,35,38)/t27?,28-/m1/s1
InChIKeyRFEAYCVZNGVHIW-PLYLYKGUSA-N
XLogP4.29
TPSA162.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22880862
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid
CID 162226194
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 69454274
1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 11753275
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 57066506) is benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cc2[nH]1.
What is the InChIKey of benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is RFEAYCVZNGVHIW-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H37N5O7S/c1-21(2)18-36(44(40,41)24-14-15-25-26(17-24)33-29(32-25)35-30(38)42-3)19-28(37)27(16-22-10-6-4-7-11-22)34-31(39)43-20-23-12-8-5-9-13-23/h4-15,17,21,27-28,37H,16,18-20H2,1-3H3,(H,34,39)(H2,32,33,35,38)/t27?,28-/m1/s1.
What are the key properties of benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 623.73 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57066506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).