3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide

C30H46Cl2N2O5 — CID 58262859

IUPAC3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(Cl)Cl)C1CCCCC1
InChIInChI=1S/C30H46Cl2N2O5/c1-29(2,3)15-20(35)14-21(18-10-5-4-6-11-18)28(39)34-16-22-24(30(22,31)32)25(34)23(36)13-19(26(37)27(33)38)12-17-8-7-9-17/h17-19,21-22,24-26,37H,4-16H2,1-3H3,(H2,33,38)/t19?,21-,22-,24-,25+,26?/m0/s1
InChIKeyBDJOODMZEOTOLW-CYTSCEOQSA-N
MW585.61 g/mol
LogP4.82
Rot. Bonds12

About 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide

3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (PubChem CID 58262859) has the molecular formula C30H46Cl2N2O5 and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
PubChem CID58262859
Molecular FormulaC30H46Cl2N2O5
Molecular Weight585.61 g/mol
Exact Mass584.28
IUPAC Name3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(Cl)Cl)C1CCCCC1
InChIInChI=1S/C30H46Cl2N2O5/c1-29(2,3)15-20(35)14-21(18-10-5-4-6-11-18)28(39)34-16-22-24(30(22,31)32)25(34)23(36)13-19(26(37)27(33)38)12-17-8-7-9-17/h17-19,21-22,24-26,37H,4-16H2,1-3H3,(H2,33,38)/t19?,21-,22-,24-,25+,26?/m0/s1
InChIKeyBDJOODMZEOTOLW-CYTSCEOQSA-N
XLogP4.82
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
The IUPAC name of 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (CID 58262859) is 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide.
What is the SMILES notation for 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
The canonical SMILES for 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(Cl)Cl)C1CCCCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
The InChIKey is BDJOODMZEOTOLW-CYTSCEOQSA-N. The full InChI is InChI=1S/C30H46Cl2N2O5/c1-29(2,3)15-20(35)14-21(18-10-5-4-6-11-18)28(39)34-16-22-24(30(22,31)32)25(34)23(36)13-19(26(37)27(33)38)12-17-8-7-9-17/h17-19,21-22,24-26,37H,4-16H2,1-3H3,(H2,33,38)/t19?,21-,22-,24-,25+,26?/m0/s1.
What are the key properties of 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide has a molecular weight of 585.61 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 58262859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).