4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene

C44H85N5 — CID 143105047

About 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene

4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene (PubChem CID 143105047) has the molecular formula C44H85N5 and a molecular weight of 684.20 g/mol. Its IUPAC name is 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene
• PubChem CID: 143105047
• Molecular Formula: C44H85N5
• Molecular Weight: 684.20 g/mol
• Exact Mass: 683.68
• IUPAC Name: 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene
• SMILES: C=C(C)C.C=C(NC(CC)C(C)(C)C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)NC(CCC)C(=C)C(=C)N)C1(C)CCCCC1.CC.CC.CC
• InChI: InChI=1S/C34H59N5.C4H8.3C2H6/c1-12-17-29(22(3)23(4)35)36-24(5)31-28-20-27(28)21-39(31)25(6)32(34(11)18-15-14-16-19-34)38-26(7)37-30(13-2)33(8,9)10;1-4(2)3;3*1-2/h27-32,36-38H,3-7,12-21,35H2,1-2,8-11H3;1H2,2-3H3;3*1-2H3/t27-,28-,29?,30?,31?,32?;;;;/m0..../s1
• InChIKey: SHSXTHZCMUBXOG-PWVKQOKJSA-N
• XLogP: 11.60
• TPSA: 65.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.20
LogP ≤ 5	11.60
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'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene?

The IUPAC name of 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene (CID 143105047) is 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene.

What is the SMILES notation for 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene?

The canonical SMILES for 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene is C=C(C)C.C=C(NC(CC)C(C)(C)C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)NC(CCC)C(=C)C(=C)N)C1(C)CCCCC1.CC.CC.CC.

What is the InChIKey of 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene?

The InChIKey is SHSXTHZCMUBXOG-PWVKQOKJSA-N. The full InChI is InChI=1S/C34H59N5.C4H8.3C2H6/c1-12-17-29(22(3)23(4)35)36-24(5)31-28-20-27(28)21-39(31)25(6)32(34(11)18-15-14-16-19-34)38-26(7)37-30(13-2)33(8,9)10;1-4(2)3;3*1-2/h27-32,36-38H,3-7,12-21,35H2,1-2,8-11H3;1H2,2-3H3;3*1-2H3/t27-,28-,29?,30?,31?,32?;;;;/m0..../s1.

What are the key properties of 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene?

4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene has a molecular weight of 684.20 g/mol, XLogP of 11.60, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[(1S,5R)-3-[3-[1-(2,2-dimethylpentan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenehept-1-ene-2,4-diamine;ethane;2-methylprop-1-ene is sourced from PubChem (CID 143105047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).