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

C70H91N7O15 — CID 91612409

IUPAC2,3,3a,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
SMILESCOc1ccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC#N)cc1.COc1ccc(CN(CC(O)C(N)Cc2ccccc2)CC(C)(C)CCC#N)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12
InChIInChI=1S/C32H43N3O6.C25H35N3O2.C13H13NO7/c1-32(2,15-7-16-33)22-35(19-24-10-12-25(38-3)13-11-24)20-28(36)27(18-23-8-5-4-6-9-23)34-31(37)41-29-21-40-30-26(29)14-17-39-30;1-25(2,14-7-15-26)19-28(17-21-10-12-22(30-3)13-11-21)18-24(29)23(27)16-20-8-5-4-6-9-20;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h4-6,8-13,26-30,36H,7,14-15,17-22H2,1-3H3,(H,34,37);4-6,8-13,23-24,29H,7,14,16-19,27H2,1-3H3;1-4,10-12H,5-7H2
InChIKeyQHMHEHAIVUOXKU-UHFFFAOYSA-N
MW1270.53 g/mol
LogP9.92
Rot. Bonds29

About 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

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 (PubChem CID 91612409) has the molecular formula C70H91N7O15 and a molecular weight of 1270.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,3a,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
PubChem CID91612409
Molecular FormulaC70H91N7O15
Molecular Weight1270.53 g/mol
Exact Mass1269.66
IUPAC Name2,3,3a,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
SMILESCOc1ccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC#N)cc1.COc1ccc(CN(CC(O)C(N)Cc2ccccc2)CC(C)(C)CCC#N)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12
InChIInChI=1S/C32H43N3O6.C25H35N3O2.C13H13NO7/c1-32(2,15-7-16-33)22-35(19-24-10-12-25(38-3)13-11-24)20-28(36)27(18-23-8-5-4-6-9-23)34-31(37)41-29-21-40-30-26(29)14-17-39-30;1-25(2,14-7-15-26)19-28(17-21-10-12-22(30-3)13-11-21)18-24(29)23(27)16-20-8-5-4-6-9-20;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h4-6,8-13,26-30,36H,7,14-15,17-22H2,1-3H3,(H,34,37);4-6,8-13,23-24,29H,7,14,16-19,27H2,1-3H3;1-4,10-12H,5-7H2
InChIKeyQHMHEHAIVUOXKU-UHFFFAOYSA-N
XLogP9.92
TPSA292.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.53
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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
CID 90696909
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092049
[(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
[(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
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973763
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
[(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
diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
CID 158842120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC#N)cc1.COc1ccc(CN(CC(O)C(N)Cc2ccccc2)CC(C)(C)CCC#N)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12.
What is the InChIKey of 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?
The InChIKey is QHMHEHAIVUOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6.C25H35N3O2.C13H13NO7/c1-32(2,15-7-16-33)22-35(19-24-10-12-25(38-3)13-11-24)20-28(36)27(18-23-8-5-4-6-9-23)34-31(37)41-29-21-40-30-26(29)14-17-39-30;1-25(2,14-7-15-26)19-28(17-21-10-12-22(30-3)13-11-21)18-24(29)23(27)16-20-8-5-4-6-9-20;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h4-6,8-13,26-30,36H,7,14-15,17-22H2,1-3H3,(H,34,37);4-6,8-13,23-24,29H,7,14,16-19,27H2,1-3H3;1-4,10-12H,5-7H2.
What are the key properties of 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?
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 has a molecular weight of 1270.53 g/mol, XLogP of 9.92, 29 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91612409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).