N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate

C69H117N3O13S — CID 158096712

IUPACN-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
SMILESCN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.COC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C38H66N2O7S.C31H51NO6/c1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h24-25,27-28,31-33,44H,13-23H2,1-12H3;18-19,21-22,24-26,35H,10-17H2,1-9H3/t25?,27-,28+,31+,32-,33?;19?,21-,22+,24+,25-,26?/m11/s1
InChIKeyFOTHNARLDBOKLT-NHLVAWCBSA-N
MW1228.77 g/mol
LogP10.89
Rot. Bonds27

About N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate

N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate (PubChem CID 158096712) has the molecular formula C69H117N3O13S and a molecular weight of 1228.77 g/mol. Its IUPAC name is N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate.

Molecular Properties

Compound NameN-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
PubChem CID158096712
Molecular FormulaC69H117N3O13S
Molecular Weight1228.77 g/mol
Exact Mass1227.83
IUPAC NameN-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
SMILESCN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.COC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C38H66N2O7S.C31H51NO6/c1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h24-25,27-28,31-33,44H,13-23H2,1-12H3;18-19,21-22,24-26,35H,10-17H2,1-9H3/t25?,27-,28+,31+,32-,33?;19?,21-,22+,24+,25-,26?/m11/s1
InChIKeyFOTHNARLDBOKLT-NHLVAWCBSA-N
XLogP10.89
TPSA230.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.77
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?
The IUPAC name of N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate (CID 158096712) is N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate.
What is the SMILES notation for N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?
The canonical SMILES for N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate is CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.COC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.
What is the InChIKey of N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?
The InChIKey is FOTHNARLDBOKLT-NHLVAWCBSA-N. The full InChI is InChI=1S/C38H66N2O7S.C31H51NO6/c1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h24-25,27-28,31-33,44H,13-23H2,1-12H3;18-19,21-22,24-26,35H,10-17H2,1-9H3/t25?,27-,28+,31+,32-,33?;19?,21-,22+,24+,25-,26?/m11/s1.
What are the key properties of N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?
N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate has a molecular weight of 1228.77 g/mol, XLogP of 10.89, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate is sourced from PubChem (CID 158096712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).