N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide

C33H57N3O4 — CID 16656388

About N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide

N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide (PubChem CID 16656388) has the molecular formula C33H57N3O4 and a molecular weight of 559.84 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide
• PubChem CID: 16656388
• Molecular Formula: C33H57N3O4
• Molecular Weight: 559.84 g/mol
• Exact Mass: 559.43
• IUPAC Name: N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide
• SMILES: CC(C)C[C@H](NC(=O)C(C)C)C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1
• InChI: InChI=1S/C33H57N3O4/c1-20(2)17-26(34-30(39)21(3)4)31(40)36-15-13-35(14-16-36)27-19-33(6)22(18-28(27)37)7-8-23-24-9-10-29(38)32(24,5)12-11-25(23)33/h20-29,37-38H,7-19H2,1-6H3,(H,34,39)/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
• InChIKey: VAINCMQUXPEFEO-MFSBRCKJSA-N
• XLogP: 4.06
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide?

The IUPAC name of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide (CID 16656388) is N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide is CC(C)C[C@H](NC(=O)C(C)C)C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1.

What is the InChIKey of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide?

The InChIKey is VAINCMQUXPEFEO-MFSBRCKJSA-N. The full InChI is InChI=1S/C33H57N3O4/c1-20(2)17-26(34-30(39)21(3)4)31(40)36-15-13-35(14-16-36)27-19-33(6)22(18-28(27)37)7-8-23-24-9-10-29(38)32(24,5)12-11-25(23)33/h20-29,37-38H,7-19H2,1-6H3,(H,34,39)/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide?

N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide has a molecular weight of 559.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 16656388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).