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

C26H38Cl2N4O6 — CID 58605372

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1
InChIInChI=1S/C26H38Cl2N4O6/c1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t15?,16?,17?,18-,19-/m0/s1
InChIKeyPSUDCBAAACXPFE-QKBRSHRXSA-N
MW573.52 g/mol
LogP2.43
Rot. Bonds9

About 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

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 (PubChem CID 58605372) has the molecular formula C26H38Cl2N4O6 and a molecular weight of 573.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58605372
Molecular FormulaC26H38Cl2N4O6
Molecular Weight573.52 g/mol
Exact Mass572.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1
InChIInChI=1S/C26H38Cl2N4O6/c1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t15?,16?,17?,18-,19-/m0/s1
InChIKeyPSUDCBAAACXPFE-QKBRSHRXSA-N
XLogP2.43
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605493
(1S,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751088
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
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58604960
(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605471
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)-2-[(2S)-2-[(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 71178279
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is PSUDCBAAACXPFE-QKBRSHRXSA-N. The full InChI is InChI=1S/C26H38Cl2N4O6/c1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t15?,16?,17?,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58605372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).