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

C24H36Cl2N2O4 — CID 58262962

IUPAC3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
SMILESC[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/C24H36Cl2N2O4/c1-13(15-8-3-2-4-9-15)23(32)28-12-17-19(24(17,25)26)20(28)18(29)11-16(21(30)22(27)31)10-14-6-5-7-14/h13-17,19-21,30H,2-12H2,1H3,(H2,27,31)/t13-,16?,17-,19-,20+,21?/m0/s1
InChIKeyHDMALPYYRZEGAS-DXEACBESSA-N
MW487.47 g/mol
LogP3.45
Rot. Bonds9

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

3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (PubChem CID 58262962) has the molecular formula C24H36Cl2N2O4 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-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-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
PubChem CID58262962
Molecular FormulaC24H36Cl2N2O4
Molecular Weight487.47 g/mol
Exact Mass486.21
IUPAC Name3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
SMILESC[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/C24H36Cl2N2O4/c1-13(15-8-3-2-4-9-15)23(32)28-12-17-19(24(17,25)26)20(28)18(29)11-16(21(30)22(27)31)10-14-6-5-7-14/h13-17,19-21,30H,2-12H2,1H3,(H2,27,31)/t13-,16?,17-,19-,20+,21?/m0/s1
InChIKeyHDMALPYYRZEGAS-DXEACBESSA-N
XLogP3.45
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-cyclohexylpropanoyl]-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-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (CID 58262962) is 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-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-cyclohexylpropanoyl]-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-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is 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-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
The InChIKey is HDMALPYYRZEGAS-DXEACBESSA-N. The full InChI is InChI=1S/C24H36Cl2N2O4/c1-13(15-8-3-2-4-9-15)23(32)28-12-17-19(24(17,25)26)20(28)18(29)11-16(21(30)22(27)31)10-14-6-5-7-14/h13-17,19-21,30H,2-12H2,1H3,(H2,27,31)/t13-,16?,17-,19-,20+,21?/m0/s1.
What are the key properties of 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?
3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide has a molecular weight of 487.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 58262962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).