5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

About 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 160569379) has the molecular formula C37H52N2O5S and a molecular weight of 636.90 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.

Molecular Properties

Compound Name	5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
PubChem CID	160569379
Molecular Formula	C37H52N2O5S
Molecular Weight	636.90 g/mol
Exact Mass	636.36
IUPAC Name	5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
SMILES	CC(C)(C)[C@H](CC(=O)CC1(Sc2ccccc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChI	InChI=1S/C37H52N2O5S/c1-35(2,3)27(20-25(40)21-37(16-10-7-11-17-37)45-26-12-8-6-9-13-26)34(44)39-22-28-30(36(28,4)5)31(39)29(41)19-24(18-23-14-15-23)32(42)33(38)43/h6,8-9,12-13,23-24,27-28,30-31H,7,10-11,14-22H2,1-5H3,(H2,38,43)/t24?,27-,28?,30+,31-/m1/s1
InChIKey	IYESQZGWIRGECK-HCCXINNVSA-N
XLogP	6.41
TPSA	114.61 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The IUPAC name of 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 160569379) is 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The canonical SMILES for 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is CC(C)(C)[C@H](CC(=O)CC1(Sc2ccccc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The InChIKey is IYESQZGWIRGECK-HCCXINNVSA-N. The full InChI is InChI=1S/C37H52N2O5S/c1-35(2,3)27(20-25(40)21-37(16-10-7-11-17-37)45-26-12-8-6-9-13-26)34(44)39-22-28-30(36(28,4)5)31(39)29(41)19-24(18-23-14-15-23)32(42)33(38)43/h6,8-9,12-13,23-24,27-28,30-31H,7,10-11,14-22H2,1-5H3,(H2,38,43)/t24?,27-,28?,30+,31-/m1/s1.

What are the key properties of 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide has a molecular weight of 636.90 g/mol, XLogP of 6.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 160569379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).