tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C27H42N4O6 — CID 58705523

IUPACtert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1C2CC(C3CC32)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C27H42N4O6/c1-5-9-18(22(32)23(28)33)29-24(34)21-17-13-19(16-12-15(16)17)31(21)25(35)20(14-10-7-6-8-11-14)30-26(36)37-27(2,3)4/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t15?,16?,17?,18?,19?,20-,21?/m1/s1
InChIKeyODXRVUPASGQFIK-XFXHFJIKSA-N
MW518.66 g/mol
LogP2.03
Rot. Bonds9

About tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58705523) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58705523
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Nametert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1C2CC(C3CC32)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C27H42N4O6/c1-5-9-18(22(32)23(28)33)29-24(34)21-17-13-19(16-12-15(16)17)31(21)25(35)20(14-10-7-6-8-11-14)30-26(36)37-27(2,3)4/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t15?,16?,17?,18?,19?,20-,21?/m1/s1
InChIKeyODXRVUPASGQFIK-XFXHFJIKSA-N
XLogP2.03
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58705523) is tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2CC(C3CC32)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is ODXRVUPASGQFIK-XFXHFJIKSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-5-9-18(22(32)23(28)33)29-24(34)21-17-13-19(16-12-15(16)17)31(21)25(35)20(14-10-7-6-8-11-14)30-26(36)37-27(2,3)4/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t15?,16?,17?,18?,19?,20-,21?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58705523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).