[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C30H46N4O6 — CID 58751269

IUPAC[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESC[C@H]1CCC[C@@H]1OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C30H46N4O6/c1-16-8-7-11-21(16)40-29(39)33-23(18-9-5-4-6-10-18)28(38)34-15-19-22(30(19,2)3)24(34)27(37)32-20(14-17-12-13-17)25(35)26(31)36/h16-24H,4-15H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)/t16-,19?,20?,21-,22-,23-,24-/m0/s1
InChIKeyCZFUMSLGESWRQX-RZNGVRESSA-N
MW558.72 g/mol
LogP2.67
Rot. Bonds10

About [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58751269) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58751269
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESC[C@H]1CCC[C@@H]1OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C30H46N4O6/c1-16-8-7-11-21(16)40-29(39)33-23(18-9-5-4-6-10-18)28(38)34-15-19-22(30(19,2)3)24(34)27(37)32-20(14-17-12-13-17)25(35)26(31)36/h16-24H,4-15H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)/t16-,19?,20?,21-,22-,23-,24-/m0/s1
InChIKeyCZFUMSLGESWRQX-RZNGVRESSA-N
XLogP2.67
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21016324
cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58751017
[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58908778
oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017710
2,2-dimethylpropyl N-[2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 59115376
2,2-dimethylpropyl N-[2-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017210
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017165
[(1R,7S)-7-tricyclo[3.3.1.01,3]nonanyl] N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58604824
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908628
tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58987171
3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid
CID 21016446
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate
CID 58908421

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58751269) is [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is C[C@H]1CCC[C@@H]1OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.
What is the InChIKey of [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is CZFUMSLGESWRQX-RZNGVRESSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-16-8-7-11-21(16)40-29(39)33-23(18-9-5-4-6-10-18)28(38)34-15-19-22(30(19,2)3)24(34)27(37)32-20(14-17-12-13-17)25(35)26(31)36/h16-24H,4-15H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)/t16-,19?,20?,21-,22-,23-,24-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58751269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).