1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane

C47H83N5O3 — CID 143104757

About 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane

1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane (PubChem CID 143104757) has the molecular formula C47H83N5O3 and a molecular weight of 766.21 g/mol. Its IUPAC name is 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane.

Molecular Properties

• Compound Name: 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane
• PubChem CID: 143104757
• Molecular Formula: C47H83N5O3
• Molecular Weight: 766.21 g/mol
• Exact Mass: 765.65
• IUPAC Name: 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane
• SMILES: C#CCCC(CC(=C)C(=C)NCC=C)NC(=C)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(CCC(C)=O)C(C)(C)C)C1CCCCC1)C2(C)C.CC.CC.CCC
• InChI: InChI=1S/C40H63N5O3.C3H8.2C2H6/c1-12-14-20-31(24-26(3)28(5)41-23-13-2)42-29(6)36-34-32(40(34,10)11)25-45(36)37(47)35(30-18-16-15-17-19-30)44-38(48)43-33(39(7,8)9)22-21-27(4)46;1-3-2;2*1-2/h1,13,30-36,41-42H,2-3,5-6,14-25H2,4,7-11H3,(H2,43,44,48);3H2,1-2H3;2*1-2H3/t31?,32-,33?,34-,35?,36?;;;/m0.../s1
• InChIKey: ZGBLOWVFKQYVFU-SPXHBWLUSA-N
• XLogP: 10.09
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.21
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane?

The IUPAC name of 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane (CID 143104757) is 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane.

What is the SMILES notation for 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane?

The canonical SMILES for 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane is C#CCCC(CC(=C)C(=C)NCC=C)NC(=C)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(CCC(C)=O)C(C)(C)C)C1CCCCC1)C2(C)C.CC.CC.CCC.

What is the InChIKey of 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane?

The InChIKey is ZGBLOWVFKQYVFU-SPXHBWLUSA-N. The full InChI is InChI=1S/C40H63N5O3.C3H8.2C2H6/c1-12-14-20-31(24-26(3)28(5)41-23-13-2)42-29(6)36-34-32(40(34,10)11)25-45(36)37(47)35(30-18-16-15-17-19-30)44-38(48)43-33(39(7,8)9)22-21-27(4)46;1-3-2;2*1-2/h1,13,30-36,41-42H,2-3,5-6,14-25H2,4,7-11H3,(H2,43,44,48);3H2,1-2H3;2*1-2H3/t31?,32-,33?,34-,35?,36?;;;/m0.../s1.

What are the key properties of 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane?

1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane has a molecular weight of 766.21 g/mol, XLogP of 10.09, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-[1-[[3-methylidene-2-(prop-2-enylamino)non-1-en-8-yn-5-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-(2,2-dimethyl-6-oxoheptan-3-yl)urea;ethane;propane is sourced from PubChem (CID 143104757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).