tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H52N4O7 — CID 21017706

IUPACtert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCCOCC
InChIInChI=1S/C31H52N4O7/c1-11-13-15-20(23(36)26(38)32-16-14-17-41-12-2)33-25(37)22-21-19(31(21,9)10)18-35(22)27(39)24(29(3,4)5)34-28(40)42-30(6,7)8/h11,19-22,24H,1,12-18H2,2-10H3,(H,32,38)(H,33,37)(H,34,40)
InChIKeyBVKRBIWROQCTPW-UHFFFAOYSA-N
MW592.78 g/mol
LogP2.97
Rot. Bonds14

About tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017706) has the molecular formula C31H52N4O7 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID21017706
Molecular FormulaC31H52N4O7
Molecular Weight592.78 g/mol
Exact Mass592.38
IUPAC Nametert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCCOCC
InChIInChI=1S/C31H52N4O7/c1-11-13-15-20(23(36)26(38)32-16-14-17-41-12-2)33-25(37)22-21-19(31(21,9)10)18-35(22)27(39)24(29(3,4)5)34-28(40)42-30(6,7)8/h11,19-22,24H,1,12-18H2,2-10H3,(H,32,38)(H,33,37)(H,34,40)
InChIKeyBVKRBIWROQCTPW-UHFFFAOYSA-N
XLogP2.97
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 52.97
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'}

Analyze tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605049
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-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 58705455
tert-butyl 3-[[3-[[3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017349
tert-butyl N-[1-[2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017411
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115443
tert-butyl 3-[[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-oxohept-6-enoyl]amino]propanoate
CID 59115488
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705755
methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
CID 58605479
ethyl 3-[[(2S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoate
CID 58705564
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21017706) is tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCCOCC.
What is the InChIKey of tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BVKRBIWROQCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O7/c1-11-13-15-20(23(36)26(38)32-16-14-17-41-12-2)33-25(37)22-21-19(31(21,9)10)18-35(22)27(39)24(29(3,4)5)34-28(40)42-30(6,7)8/h11,19-22,24H,1,12-18H2,2-10H3,(H,32,38)(H,33,37)(H,34,40).
What are the key properties of tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 592.78 g/mol, XLogP of 2.97, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21017706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).