(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H62N6O6 — CID 70954765

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70954765) has the molecular formula C37H62N6O6 and a molecular weight of 686.94 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70954765
• Molecular Formula: C37H62N6O6
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.47
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC
• InChI: InChI=1S/C37H62N6O6/c1-9-16-24(29(45)32(47)38-10-2)39-31(46)28-27-23(36(27,6)7)21-43(28)33(48)30(37(8)18-13-11-14-19-37)41-34(49)40-25(35(3,4)5)22-42-20-15-12-17-26(42)44/h23-25,27-28,30H,9-22H2,1-8H3,(H,38,47)(H,39,46)(H2,40,41,49)/t23-,24?,25+,27-,28-,30+/m0/s1
• InChIKey: SENLSCMFZWIKCR-MPZLCBQRSA-N
• XLogP: 3.52
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70954765) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SENLSCMFZWIKCR-MPZLCBQRSA-N. The full InChI is InChI=1S/C37H62N6O6/c1-9-16-24(29(45)32(47)38-10-2)39-31(46)28-27-23(36(27,6)7)21-43(28)33(48)30(37(8)18-13-11-14-19-37)41-34(49)40-25(35(3,4)5)22-42-20-15-12-17-26(42)44/h23-25,27-28,30H,9-22H2,1-8H3,(H,38,47)(H,39,46)(H2,40,41,49)/t23-,24?,25+,27-,28-,30+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 686.94 g/mol, XLogP of 3.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).