tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C31H48N4O7 — CID 58605957

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCONC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H48N4O7/c1-7-15-41-34-27(38)25(36)21(16-18-13-14-18)32-26(37)24-22-20(31(22,5)6)17-35(24)28(39)23(19-11-9-8-10-12-19)33-29(40)42-30(2,3)4/h7,18-24H,1,8-17H2,2-6H3,(H,32,37)(H,33,40)(H,34,38)/t20?,21?,22-,23-,24-/m0/s1
InChIKeyNDXIGFNBKLGIRI-ISEXJNJKSA-N
MW588.75 g/mol
LogP3.03
Rot. Bonds12

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58605957) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID58605957
Molecular FormulaC31H48N4O7
Molecular Weight588.75 g/mol
Exact Mass588.35
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCONC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H48N4O7/c1-7-15-41-34-27(38)25(36)21(16-18-13-14-18)32-26(37)24-22-20(31(22,5)6)17-35(24)28(39)23(19-11-9-8-10-12-19)33-29(40)42-30(2,3)4/h7,18-24H,1,8-17H2,2-6H3,(H,32,37)(H,33,40)(H,34,38)/t20?,21?,22-,23-,24-/m0/s1
InChIKeyNDXIGFNBKLGIRI-ISEXJNJKSA-N
XLogP3.03
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-cyclopentyl-2-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017252
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)-1-cyclohexyl-2-[(1R,2S)-6,6-dimethyl-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605562
methyl 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxooct-7-enoate
CID 58908366
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
tert-butyl N-[(1S)-1-cyclohexyl-2-[2-[[1,1-difluoro-4,5-dioxo-5-(prop-2-enylamino)-1-sulfanylpentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705392
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605372
3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 58908444
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
tert-butyl N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-[(1S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705737
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58807945
ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
CID 58705598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58605957) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCONC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is NDXIGFNBKLGIRI-ISEXJNJKSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-7-15-41-34-27(38)25(36)21(16-18-13-14-18)32-26(37)24-22-20(31(22,5)6)17-35(24)28(39)23(19-11-9-8-10-12-19)33-29(40)42-30(2,3)4/h7,18-24H,1,8-17H2,2-6H3,(H,32,37)(H,33,40)(H,34,38)/t20?,21?,22-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58605957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).