5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

C25H41N3O4 — CID 59630675

IUPAC5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
SMILESCC1(C)C2[C@@H](C(=O)CC(CC3CCC3)C(O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C25H41N3O4/c1-25(2)17-13-28(24(32)20(26)15-9-4-3-5-10-15)21(19(17)25)18(29)12-16(22(30)23(27)31)11-14-7-6-8-14/h14-17,19-22,30H,3-13,26H2,1-2H3,(H2,27,31)/t16?,17-,19?,20-,21+,22?/m0/s1
InChIKeySWJPCFPBUHKCLE-ZAYWIHPXSA-N
MW447.62 g/mol
LogP1.99
Rot. Bonds9

About 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (PubChem CID 59630675) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.

Molecular Properties

Compound Name5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
PubChem CID59630675
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
SMILESCC1(C)C2[C@@H](C(=O)CC(CC3CCC3)C(O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C25H41N3O4/c1-25(2)17-13-28(24(32)20(26)15-9-4-3-5-10-15)21(19(17)25)18(29)12-16(22(30)23(27)31)11-14-7-6-8-14/h14-17,19-22,30H,3-13,26H2,1-2H3,(H2,27,31)/t16?,17-,19?,20-,21+,22?/m0/s1
InChIKeySWJPCFPBUHKCLE-ZAYWIHPXSA-N
XLogP1.99
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The IUPAC name of 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (CID 59630675) is 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.
What is the SMILES notation for 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The canonical SMILES for 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is CC1(C)C2[C@@H](C(=O)CC(CC3CCC3)C(O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21.
What is the InChIKey of 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The InChIKey is SWJPCFPBUHKCLE-ZAYWIHPXSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-25(2)17-13-28(24(32)20(26)15-9-4-3-5-10-15)21(19(17)25)18(29)12-16(22(30)23(27)31)11-14-7-6-8-14/h14-17,19-22,30H,3-13,26H2,1-2H3,(H2,27,31)/t16?,17-,19?,20-,21+,22?/m0/s1.
What are the key properties of 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide has a molecular weight of 447.62 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 59630675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).