cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide

C43H64N6O4 — CID 10818699

About cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 10818699) has the molecular formula C43H64N6O4 and a molecular weight of 729.02 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
• PubChem CID: 10818699
• Molecular Formula: C43H64N6O4
• Molecular Weight: 729.02 g/mol
• Exact Mass: 728.50
• IUPAC Name: cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
• SMILES: CCC/C(N)=N\CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
• InChI: InChI=1S/C43H64N6O4/c1-6-14-38(44)45-20-12-7-8-13-21-46-40(52)36(23-29(2)3)48-39(51)27-47-41(53)43(32-15-10-9-11-16-32)26-33(43)28-49-22-19-42(5)30(4)37(49)24-31-17-18-34(50)25-35(31)42/h9-11,15-18,25,29-30,33,36-37,50H,6-8,12-14,19-24,26-28H2,1-5H3,(H2,44,45)(H,46,52)(H,47,53)(H,48,51)/t30-,33-,36+,37-,42-,43+/m1/s1
• InChIKey: QWVJRKGNFJDYCV-UQTROMEOSA-N
• XLogP: 5.36
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide (CID 10818699) is cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide is CCC/C(N)=N\CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C.

What is the InChIKey of cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?

The InChIKey is QWVJRKGNFJDYCV-UQTROMEOSA-N. The full InChI is InChI=1S/C43H64N6O4/c1-6-14-38(44)45-20-12-7-8-13-21-46-40(52)36(23-29(2)3)48-39(51)27-47-41(53)43(32-15-10-9-11-16-32)26-33(43)28-49-22-19-42(5)30(4)37(49)24-31-17-18-34(50)25-35(31)42/h9-11,15-18,25,29-30,33,36-37,50H,6-8,12-14,19-24,26-28H2,1-5H3,(H2,44,45)(H,46,52)(H,47,53)(H,48,51)/t30-,33-,36+,37-,42-,43+/m1/s1.

What are the key properties of cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?

cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 729.02 g/mol, XLogP of 5.36, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-N-[2-[[(2S)-1-[6-(1-aminobutylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 10818699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).