N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C56H80N6O2 — CID 129149589

About N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 129149589) has the molecular formula C56H80N6O2 and a molecular weight of 869.30 g/mol. Its IUPAC name is N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
• PubChem CID: 129149589
• Molecular Formula: C56H80N6O2
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.63
• IUPAC Name: N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
• SMILES: CC(C)C1=CC2=CCC3C(C)(C(=O)NCCN4CCN=C4c4ccc(C5=NCCN5CCNC(=O)C5(C)CCCC6(C)C7CCC(C(C)C)=CC7=CCC56)cc4)CCCC3(C)C2CC1
• InChI: InChI=1S/C56H80N6O2/c1-37(2)41-15-19-45-43(35-41)17-21-47-53(45,5)23-9-25-55(47,7)51(63)59-29-33-61-31-27-57-49(61)39-11-13-40(14-12-39)50-58-28-32-62(50)34-30-60-52(64)56(8)26-10-24-54(6)46-20-16-42(38(3)4)36-44(46)18-22-48(54)56/h11-14,17-18,35-38,45-48H,9-10,15-16,19-34H2,1-8H3,(H,59,63)(H,60,64)
• InChIKey: IGMJJJRAFLEOCC-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 89.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The IUPAC name of N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 129149589) is N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

What is the SMILES notation for N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The canonical SMILES for N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CC(C)C1=CC2=CCC3C(C)(C(=O)NCCN4CCN=C4c4ccc(C5=NCCN5CCNC(=O)C5(C)CCCC6(C)C7CCC(C(C)C)=CC7=CCC56)cc4)CCCC3(C)C2CC1.

What is the InChIKey of N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The InChIKey is IGMJJJRAFLEOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N6O2/c1-37(2)41-15-19-45-43(35-41)17-21-47-53(45,5)23-9-25-55(47,7)51(63)59-29-33-61-31-27-57-49(61)39-11-13-40(14-12-39)50-58-28-32-62(50)34-30-60-52(64)56(8)26-10-24-54(6)46-20-16-42(38(3)4)36-44(46)18-22-48(54)56/h11-14,17-18,35-38,45-48H,9-10,15-16,19-34H2,1-8H3,(H,59,63)(H,60,64).

What are the key properties of N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 869.30 g/mol, XLogP of 10.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 129149589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).