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

C68H82F3N7O18 — CID 161258545

IUPACbenzyl 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
SMILESCC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OCc1ccccc1.CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCOC1)C(=O)OCc1ccccc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1
InChIInChI=1S/C30H39N3O7.C27H32F3N3O4.C11H11NO7/c1-30(2,14-9-15-31)21-33(29(36)39-18-24-12-7-4-8-13-24)17-27(34)26(16-23-10-5-3-6-11-23)32-28(35)40-25-19-37-22-38-20-25;1-26(2,14-9-15-31)19-33(25(36)37-18-21-12-7-4-8-13-21)17-23(34)22(32-24(35)27(28,29)30)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/h3-8,10-13,25-27,34H,9,14,16-22H2,1-2H3,(H,32,35);3-8,10-13,22-23,34H,9,14,16-19H2,1-2H3,(H,32,35);1-4,10H,5-7H2/t26-,27+;22-,23+;/m00./s1
InChIKeyVCGDUQVDJIRBSR-PFGCMSNASA-N
MW1342.43 g/mol
LogP10.12
Rot. Bonds28

About 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

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 (PubChem CID 161258545) has the molecular formula C68H82F3N7O18 and a molecular weight of 1342.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID161258545
Molecular FormulaC68H82F3N7O18
Molecular Weight1342.43 g/mol
Exact Mass1341.57
IUPAC Namebenzyl 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
SMILESCC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OCc1ccccc1.CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCOC1)C(=O)OCc1ccccc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1
InChIInChI=1S/C30H39N3O7.C27H32F3N3O4.C11H11NO7/c1-30(2,14-9-15-31)21-33(29(36)39-18-24-12-7-4-8-13-24)17-27(34)26(16-23-10-5-3-6-11-23)32-28(35)40-25-19-37-22-38-20-25;1-26(2,14-9-15-31)19-33(25(36)37-18-21-12-7-4-8-13-21)17-23(34)22(32-24(35)27(28,29)30)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/h3-8,10-13,25-27,34H,9,14,16-22H2,1-2H3,(H,32,35);3-8,10-13,22-23,34H,9,14,16-19H2,1-2H3,(H,32,35);1-4,10H,5-7H2/t26-,27+;22-,23+;/m00./s1
InChIKeyVCGDUQVDJIRBSR-PFGCMSNASA-N
XLogP10.12
TPSA330.14 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.43
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-(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 with MolForge

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Related Compounds

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
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
benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
CID 59973864
[(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
[(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)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
CID 91368794
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090690
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 157351147
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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane
CID 158095734
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate
CID 59326263
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OCc1ccccc1.CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCOC1)C(=O)OCc1ccccc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1.
What is the InChIKey of 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?
The InChIKey is VCGDUQVDJIRBSR-PFGCMSNASA-N. The full InChI is InChI=1S/C30H39N3O7.C27H32F3N3O4.C11H11NO7/c1-30(2,14-9-15-31)21-33(29(36)39-18-24-12-7-4-8-13-24)17-27(34)26(16-23-10-5-3-6-11-23)32-28(35)40-25-19-37-22-38-20-25;1-26(2,14-9-15-31)19-33(25(36)37-18-21-12-7-4-8-13-21)17-23(34)22(32-24(35)27(28,29)30)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/h3-8,10-13,25-27,34H,9,14,16-22H2,1-2H3,(H,32,35);3-8,10-13,22-23,34H,9,14,16-19H2,1-2H3,(H,32,35);1-4,10H,5-7H2/t26-,27+;22-,23+;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1342.43 g/mol, XLogP of 10.12, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161258545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).