(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H39N5O5 — CID 71178308

About (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71178308) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-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-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 71178308
• Molecular Formula: C24H39N5O5
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.30
• IUPAC Name: (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1CC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C24H39N5O5/c1-7-8-14(17(30)19(25)31)27-20(32)16-15-13(24(15,5)6)11-29(16)21(33)18(23(2,3)4)28-22(34)26-12-9-10-12/h12-16,18H,7-11H2,1-6H3,(H2,25,31)(H,27,32)(H2,26,28,34)/t13?,14?,15?,16-,18+/m0/s1
• InChIKey: UJOCNZOIQFTLOM-UBICHJKXSA-N
• XLogP: 0.69
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-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-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71178308) is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-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-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-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-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1CC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

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

The InChIKey is UJOCNZOIQFTLOM-UBICHJKXSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-7-8-14(17(30)19(25)31)27-20(32)16-15-13(24(15,5)6)11-29(16)21(33)18(23(2,3)4)28-22(34)26-12-9-10-12/h12-16,18H,7-11H2,1-6H3,(H2,25,31)(H,27,32)(H2,26,28,34)/t13?,14?,15?,16-,18+/m0/s1.

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

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71178308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).