2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one

C51H94N6O — CID 143356022

About 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one

2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one (PubChem CID 143356022) has the molecular formula C51H94N6O and a molecular weight of 807.35 g/mol. Its IUPAC name is 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one.

Molecular Properties

• Compound Name: 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one
• PubChem CID: 143356022
• Molecular Formula: C51H94N6O
• Molecular Weight: 807.35 g/mol
• Exact Mass: 806.75
• IUPAC Name: 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one
• SMILES: C=C(CCC(NC(=C)NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)NC(C)CCCC)C2(C)C)C1(C)CCCCCC1)C(C)C)NCC1CC1.C=CCNC(=C)C(C)=O.CC.CC
• InChI: InChI=1S/C40H71N5.C7H11NO.2C2H6/c1-12-13-18-29(5)42-30(6)37-36-34(39(36,9)10)26-45(37)31(7)38(40(11)23-16-14-15-17-24-40)44-32(8)43-35(27(2)3)22-19-28(4)41-25-33-20-21-33;1-4-5-8-6(2)7(3)9;2*1-2/h27,29,33-38,41-44H,4,6-8,12-26H2,1-3,5,9-11H3;4,8H,1-2,5H2,3H3;2*1-2H3/t29?,34-,35?,36-,37?,38?;;;/m0.../s1
• InChIKey: SFHQPQOTRZENMV-OAEKTNSBSA-N
• XLogP: 11.75
• TPSA: 80.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.35
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one?

The IUPAC name of 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one (CID 143356022) is 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one.

What is the SMILES notation for 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one?

The canonical SMILES for 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one is C=C(CCC(NC(=C)NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)NC(C)CCCC)C2(C)C)C1(C)CCCCCC1)C(C)C)NCC1CC1.C=CCNC(=C)C(C)=O.CC.CC.

What is the InChIKey of 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one?

The InChIKey is SFHQPQOTRZENMV-OAEKTNSBSA-N. The full InChI is InChI=1S/C40H71N5.C7H11NO.2C2H6/c1-12-13-18-29(5)42-30(6)37-36-34(39(36,9)10)26-45(37)31(7)38(40(11)23-16-14-15-17-24-40)44-32(8)43-35(27(2)3)22-19-28(4)41-25-33-20-21-33;1-4-5-8-6(2)7(3)9;2*1-2/h27,29,33-38,41-44H,4,6-8,12-26H2,1-3,5,9-11H3;4,8H,1-2,5H2,3H3;2*1-2H3/t29?,34-,35?,36-,37?,38?;;;/m0.../s1.

What are the key properties of 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one?

2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one has a molecular weight of 807.35 g/mol, XLogP of 11.75, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one is sourced from PubChem (CID 143356022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).