(5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C44H76N6O — CID 143315054

About (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143315054) has the molecular formula C44H76N6O and a molecular weight of 705.13 g/mol. Its IUPAC name is (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143315054
• Molecular Formula: C44H76N6O
• Molecular Weight: 705.13 g/mol
• Exact Mass: 704.61
• IUPAC Name: (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=C)C(=C)C(CCCC)NC(=O)C1C2[C@H](CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C44H76N6O/c1-16-18-22-36(31(6)32(7)45-27-17-2)49-41(51)39-38-35(43(38,13)14)28-50(39)33(8)40(44(15)25-20-19-21-26-44)48-34(9)47-37(42(10,11)12)24-23-30(5)46-29(3)4/h17,29,35-40,45-48H,2,5-9,16,18-28H2,1,3-4,10-15H3,(H,49,51)/t35-,36?,37?,38?,39?,40?/m0/s1
• InChIKey: BCEQDILKZJWVPD-RDFMLDIPSA-N
• XLogP: 8.67
• TPSA: 80.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.13
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143315054) is (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=C)C(=C)C(CCCC)NC(=O)C1C2[C@H](CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BCEQDILKZJWVPD-RDFMLDIPSA-N. The full InChI is InChI=1S/C44H76N6O/c1-16-18-22-36(31(6)32(7)45-27-17-2)49-41(51)39-38-35(43(38,13)14)28-50(39)33(8)40(44(15)25-20-19-21-26-44)48-34(9)47-37(42(10,11)12)24-23-30(5)46-29(3)4/h17,29,35-40,45-48H,2,5-9,16,18-28H2,1,3-4,10-15H3,(H,49,51)/t35-,36?,37?,38?,39?,40?/m0/s1.

What are the key properties of (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 705.13 g/mol, XLogP of 8.67, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143315054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).