(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

About (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59115588) has the molecular formula C27H44N6O5 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID	59115588
Molecular Formula	C27H44N6O5
Molecular Weight	532.69 g/mol
Exact Mass	532.34
IUPAC Name	(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)N1CCNCC1)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChI	InChI=1S/C27H44N6O5/c1-4-8-18(22(34)23(28)35)30-24(36)21-19-17(27(19,2)3)15-33(21)25(37)20(16-9-6-5-7-10-16)31-26(38)32-13-11-29-12-14-32/h16-21,29H,4-15H2,1-3H3,(H2,28,35)(H,30,36)(H,31,38)/t17?,18?,19?,20?,21-/m0/s1
InChIKey	QOQCGZRFRDSVTO-ALAWOQLPSA-N
XLogP	0.37
TPSA	153.94 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
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 (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59115588) is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)N1CCNCC1)C1CCCCC1)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QOQCGZRFRDSVTO-ALAWOQLPSA-N. The full InChI is InChI=1S/C27H44N6O5/c1-4-8-18(22(34)23(28)35)30-24(36)21-19-17(27(19,2)3)15-33(21)25(37)20(16-9-6-5-7-10-16)31-26(38)32-13-11-29-12-14-32/h16-21,29H,4-15H2,1-3H3,(H2,28,35)(H,30,36)(H,31,38)/t17?,18?,19?,20?,21-/m0/s1.

What are the key properties of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-cyclohexyl-2-(piperazine-1-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).