3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H64N6O6 — CID 89133576

About 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89133576) has the molecular formula C39H64N6O6 and a molecular weight of 712.98 g/mol. Its IUPAC name is 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89133576
• Molecular Formula: C39H64N6O6
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.49
• IUPAC Name: 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C39H64N6O6/c1-9-11-17-26(31(47)34(49)40-21-10-2)41-33(48)30-29-25(38(29,6)7)23-45(30)35(50)32(39(8)19-14-12-15-20-39)43-36(51)42-27(37(3,4)5)24-44-22-16-13-18-28(44)46/h10,25-27,29-30,32H,2,9,11-24H2,1,3-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25?,26?,27-,29?,30?,32?/m1/s1
• InChIKey: ALURPJNIWQIOPW-DYZLIAKGSA-N
• XLogP: 4.08
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89133576) is 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ALURPJNIWQIOPW-DYZLIAKGSA-N. The full InChI is InChI=1S/C39H64N6O6/c1-9-11-17-26(31(47)34(49)40-21-10-2)41-33(48)30-29-25(38(29,6)7)23-45(30)35(50)32(39(8)19-14-12-15-20-39)43-36(51)42-27(37(3,4)5)24-44-22-16-13-18-28(44)46/h10,25-27,29-30,32H,2,9,11-24H2,1,3-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25?,26?,27-,29?,30?,32?/m1/s1.

What are the key properties of 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 712.98 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89133576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).