[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate

C31H50N4O7 — CID 59248016

IUPAC[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CC1)C1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)CC(C)C1
InChIInChI=1S/C31H50N4O7/c1-16-13-31(14-16,23(41-17(2)36)25(38)32-18-11-12-18)34-24(37)21-20-19(30(20,9)10)15-35(21)26(39)22(28(3,4)5)33-27(40)42-29(6,7)8/h16,18-23H,11-15H2,1-10H3,(H,32,38)(H,33,40)(H,34,37)/t16?,19-,20-,21-,22+,23?,31?/m0/s1
InChIKeyIRKCVAHORDPMAE-PWJDHMPBSA-N
MW590.76 g/mol
LogP2.90
Rot. Bonds8

About [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate

[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate (PubChem CID 59248016) has the molecular formula C31H50N4O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate
PubChem CID59248016
Molecular FormulaC31H50N4O7
Molecular Weight590.76 g/mol
Exact Mass590.37
IUPAC Name[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CC1)C1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)CC(C)C1
InChIInChI=1S/C31H50N4O7/c1-16-13-31(14-16,23(41-17(2)36)25(38)32-18-11-12-18)34-24(37)21-20-19(30(20,9)10)15-35(21)26(39)22(28(3,4)5)33-27(40)42-29(6,7)8/h16,18-23H,11-15H2,1-10H3,(H,32,38)(H,33,40)(H,34,37)/t16?,19-,20-,21-,22+,23?,31?/m0/s1
InChIKeyIRKCVAHORDPMAE-PWJDHMPBSA-N
XLogP2.90
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.76
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
methyl 2-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]cyclopropyl]-2-oxoacetate
CID 58908752
tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017545
4-cyclopropyl-3-[[(2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58807835
4-cyclopropyl-3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58908992
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635
methyl 4-cyclopropyl-3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
CID 58908841
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-methoxy-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606202
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-amino-1-methoxy-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115431
3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 59115357
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70333047

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate?
The IUPAC name of [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate (CID 59248016) is [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate is CC(=O)OC(C(=O)NC1CC1)C1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)CC(C)C1.
What is the InChIKey of [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate?
The InChIKey is IRKCVAHORDPMAE-PWJDHMPBSA-N. The full InChI is InChI=1S/C31H50N4O7/c1-16-13-31(14-16,23(41-17(2)36)25(38)32-18-11-12-18)34-24(37)21-20-19(30(20,9)10)15-35(21)26(39)22(28(3,4)5)33-27(40)42-29(6,7)8/h16,18-23H,11-15H2,1-10H3,(H,32,38)(H,33,40)(H,34,37)/t16?,19-,20-,21-,22+,23?,31?/m0/s1.
What are the key properties of [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate?
[2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate has a molecular weight of 590.76 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylcyclobutyl]-2-oxoethyl] acetate is sourced from PubChem (CID 59248016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).