3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide

C39H62N6O5 — CID 143360658

About 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide

3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide (PubChem CID 143360658) has the molecular formula C39H62N6O5 and a molecular weight of 694.96 g/mol. Its IUPAC name is 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide.

Molecular Properties

• Compound Name: 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide
• PubChem CID: 143360658
• Molecular Formula: C39H62N6O5
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.48
• IUPAC Name: 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide
• SMILES: C=CC1=C(C=C)CC(C(NC(=O)NC(COC(=C)NCC)C(C)(C)C)C(=O)N2C[C@@H]3C[C@@H]3C2C(=C)NC(CCC(C)CCC)C(=O)C(N)=O)C1
• InChI: InChI=1S/C39H62N6O5/c1-11-15-23(5)16-17-31(35(46)36(40)47)42-24(6)34-30-20-29(30)21-45(34)37(48)33(28-18-26(12-2)27(13-3)19-28)44-38(49)43-32(39(8,9)10)22-50-25(7)41-14-4/h12-13,23,28-34,41-42H,2-3,6-7,11,14-22H2,1,4-5,8-10H3,(H2,40,47)(H2,43,44,49)/t23?,29-,30-,31?,32?,33?,34?/m0/s1
• InChIKey: BPIZJZPTLQOEPB-AFAWRZHFSA-N
• XLogP: 4.83
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide?

The IUPAC name of 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide (CID 143360658) is 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide.

What is the SMILES notation for 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide?

The canonical SMILES for 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide is C=CC1=C(C=C)CC(C(NC(=O)NC(COC(=C)NCC)C(C)(C)C)C(=O)N2C[C@@H]3C[C@@H]3C2C(=C)NC(CCC(C)CCC)C(=O)C(N)=O)C1.

What is the InChIKey of 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide?

The InChIKey is BPIZJZPTLQOEPB-AFAWRZHFSA-N. The full InChI is InChI=1S/C39H62N6O5/c1-11-15-23(5)16-17-31(35(46)36(40)47)42-24(6)34-30-20-29(30)21-45(34)37(48)33(28-18-26(12-2)27(13-3)19-28)44-38(49)43-32(39(8,9)10)22-50-25(7)41-14-4/h12-13,23,28-34,41-42H,2-3,6-7,11,14-22H2,1,4-5,8-10H3,(H2,40,47)(H2,43,44,49)/t23?,29-,30-,31?,32?,33?,34?/m0/s1.

What are the key properties of 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide?

3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide has a molecular weight of 694.96 g/mol, XLogP of 4.83, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide is sourced from PubChem (CID 143360658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).