(1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H65N5O3 — CID 143360161

About (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143360161) has the molecular formula C38H65N5O3 and a molecular weight of 639.97 g/mol. Its IUPAC name is (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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: (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143360161
• Molecular Formula: C38H65N5O3
• Molecular Weight: 639.97 g/mol
• Exact Mass: 639.51
• IUPAC Name: (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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)C1[C@@H]2[C@H](CN1C(=C)C(NC(=C)NC(CCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C38H65N5O3/c1-12-15-20-28(32(44)35(46)39-23-14-3)42-34(45)31-30-27(37(30,9)10)24-43(31)25(4)33(38(11)21-17-16-18-22-38)41-26(5)40-29(19-13-2)36(6,7)8/h14,27-31,33,40-41H,3-5,12-13,15-24H2,1-2,6-11H3,(H,39,46)(H,42,45)/t27-,28?,29?,30-,31?,33?/m0/s1
• InChIKey: YNISPLMCCBHDAR-IKBCVNNGSA-N
• XLogP: 6.21
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.97
LogP ≤ 5	6.21
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 (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143360161) is (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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)C1[C@@H]2[C@H](CN1C(=C)C(NC(=C)NC(CCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 YNISPLMCCBHDAR-IKBCVNNGSA-N. The full InChI is InChI=1S/C38H65N5O3/c1-12-15-20-28(32(44)35(46)39-23-14-3)42-34(45)31-30-27(37(30,9)10)24-43(31)25(4)33(38(11)21-17-16-18-22-38)41-26(5)40-29(19-13-2)36(6,7)8/h14,27-31,33,40-41H,3-5,12-13,15-24H2,1-2,6-11H3,(H,39,46)(H,42,45)/t27-,28?,29?,30-,31?,33?/m0/s1.

What are the key properties of (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 639.97 g/mol, XLogP of 6.21, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-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 143360161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).