tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C29H46N4O7 — CID 23644718

IUPACtert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19-,20-,21-,22-/m0/s1
InChIKeyWRVVRHORVNXEJF-ZCPAKKDRSA-N
MW562.71 g/mol
LogP2.19
Rot. Bonds9

About tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 23644718) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID23644718
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Nametert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19-,20-,21-,22-/m0/s1
InChIKeyWRVVRHORVNXEJF-ZCPAKKDRSA-N
XLogP2.19
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 23644718) is tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is WRVVRHORVNXEJF-ZCPAKKDRSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 23644718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).