benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride

C65H84ClN7O18S — CID 160587467

IUPACbenzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride
SMILESCC(C)(CCC#N)CN(C[C@@H](O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1.COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)CC(C)(C)CCC#N)cc1.Cl.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1
InChIInChI=1S/C29H39N3O8S.C25H33N3O3.C11H11NO7.ClH/c1-29(2,14-7-15-30)20-32(41(35,36)25-12-10-23(37-3)11-13-25)17-27(33)26(16-22-8-5-4-6-9-22)31-28(34)40-24-18-38-21-39-19-24;1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20;13-11(19-10-5-16-7-17-6-10)18-9-3-1-8(2-4-9)12(14)15;/h4-6,8-13,24,26-27,33H,7,14,16-21H2,1-3H3,(H,31,34);3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3;1-4,10H,5-7H2;1H/t26-,27+;22?,23-;;/m01../s1
InChIKeyUNZQBVHIZMKILM-MXKJXXCTSA-N
MW1318.94 g/mol
LogP8.88
Rot. Bonds28

About benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride

benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride (PubChem CID 160587467) has the molecular formula C65H84ClN7O18S and a molecular weight of 1318.94 g/mol. Its IUPAC name is benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride
PubChem CID160587467
Molecular FormulaC65H84ClN7O18S
Molecular Weight1318.94 g/mol
Exact Mass1317.53
IUPAC Namebenzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride
SMILESCC(C)(CCC#N)CN(C[C@@H](O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1.COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)CC(C)(C)CCC#N)cc1.Cl.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1
InChIInChI=1S/C29H39N3O8S.C25H33N3O3.C11H11NO7.ClH/c1-29(2,14-7-15-30)20-32(41(35,36)25-12-10-23(37-3)11-13-25)17-27(33)26(16-22-8-5-4-6-9-22)31-28(34)40-24-18-38-21-39-19-24;1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20;13-11(19-10-5-16-7-17-6-10)18-9-3-1-8(2-4-9)12(14)15;/h4-6,8-13,24,26-27,33H,7,14,16-21H2,1-3H3,(H,31,34);3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3;1-4,10H,5-7H2;1H/t26-,27+;22?,23-;;/m01../s1
InChIKeyUNZQBVHIZMKILM-MXKJXXCTSA-N
XLogP8.88
TPSA344.13 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.94
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride with MolForge

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Related Compounds

benzyl N-(4-cyano-2,2-dimethylbutyl)-N-[(2R,3S)-3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]carbamate;benzyl N-(4-cyano-2,2-dimethylbutyl)-N-[(2R,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate
CID 161258545
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;5-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-methoxyphenyl)methyl]amino]-4,4-dimethylpentanenitrile
CID 91612409
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356731
benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
CID 59973864
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 59815805
oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973937
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
(4,4-dioxo-1,7,4-dioxathiecan-9-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023943
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-amino-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092156

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride?
The IUPAC name of benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride (CID 160587467) is benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride.
What is the SMILES notation for benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride?
The canonical SMILES for benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride is CC(C)(CCC#N)CN(C[C@@H](O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1.COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)CC(C)(C)CCC#N)cc1.Cl.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1.
What is the InChIKey of benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride?
The InChIKey is UNZQBVHIZMKILM-MXKJXXCTSA-N. The full InChI is InChI=1S/C29H39N3O8S.C25H33N3O3.C11H11NO7.ClH/c1-29(2,14-7-15-30)20-32(41(35,36)25-12-10-23(37-3)11-13-25)17-27(33)26(16-22-8-5-4-6-9-22)31-28(34)40-24-18-38-21-39-19-24;1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20;13-11(19-10-5-16-7-17-6-10)18-9-3-1-8(2-4-9)12(14)15;/h4-6,8-13,24,26-27,33H,7,14,16-21H2,1-3H3,(H,31,34);3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3;1-4,10H,5-7H2;1H/t26-,27+;22?,23-;;/m01../s1.
What are the key properties of benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride?
benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride has a molecular weight of 1318.94 g/mol, XLogP of 8.88, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride is sourced from PubChem (CID 160587467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).