cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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

C41H60N6O4 — CID 12042780

About cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 12042780) has the molecular formula C41H60N6O4 and a molecular weight of 700.97 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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: 12042780
• Molecular Formula: C41H60N6O4
• Molecular Weight: 700.97 g/mol
• Exact Mass: 700.47
• IUPAC Name: cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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: CC/C(N)=N\CCCCCNC(=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/C41H60N6O4/c1-6-36(42)43-18-11-8-12-19-44-38(50)34(21-27(2)3)46-37(49)25-45-39(51)41(30-13-9-7-10-14-30)24-31(41)26-47-20-17-40(5)28(4)35(47)22-29-15-16-32(48)23-33(29)40/h7,9-10,13-16,23,27-28,31,34-35,48H,6,8,11-12,17-22,24-26H2,1-5H3,(H2,42,43)(H,44,50)(H,45,51)(H,46,49)/t28-,31-,34+,35+,40+,41+/m0/s1
• InChIKey: OFVHDSOAQAUFLU-LMDWWCBJSA-N
• XLogP: 4.58
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.97
LogP ≤ 5	4.58
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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 12042780) is cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 CC/C(N)=N\CCCCCNC(=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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 OFVHDSOAQAUFLU-LMDWWCBJSA-N. The full InChI is InChI=1S/C41H60N6O4/c1-6-36(42)43-18-11-8-12-19-44-38(50)34(21-27(2)3)46-37(49)25-45-39(51)41(30-13-9-7-10-14-30)24-31(41)26-47-20-17-40(5)28(4)35(47)22-29-15-16-32(48)23-33(29)40/h7,9-10,13-16,23,27-28,31,34-35,48H,6,8,11-12,17-22,24-26H2,1-5H3,(H2,42,43)(H,44,50)(H,45,51)(H,46,49)/t28-,31-,34+,35+,40+,41+/m0/s1.

What are the key properties of cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 700.97 g/mol, XLogP of 4.58, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-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 12042780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).