2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide

C35H58N4O5 — CID 16656475

About 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide

2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide (PubChem CID 16656475) has the molecular formula C35H58N4O5 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide
• PubChem CID: 16656475
• Molecular Formula: C35H58N4O5
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.44
• IUPAC Name: 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide
• SMILES: C[C@]12C[C@H](N3CCN(C(=O)CNC(=O)CNC(=O)CC4CCCCC4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C35H58N4O5/c1-34-13-12-27-25(26(34)10-11-30(34)41)9-8-24-19-29(40)28(20-35(24,27)2)38-14-16-39(17-15-38)33(44)22-37-32(43)21-36-31(42)18-23-6-4-3-5-7-23/h23-30,40-41H,3-22H2,1-2H3,(H,36,42)(H,37,43)/t24-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
• InChIKey: JEDRNTQVIXUKLC-NXDGIOFBSA-N
• XLogP: 3.08
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide (CID 16656475) is 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide is C[C@]12C[C@H](N3CCN(C(=O)CNC(=O)CNC(=O)CC4CCCCC4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The InChIKey is JEDRNTQVIXUKLC-NXDGIOFBSA-N. The full InChI is InChI=1S/C35H58N4O5/c1-34-13-12-27-25(26(34)10-11-30(34)41)9-8-24-19-29(40)28(20-35(24,27)2)38-14-16-39(17-15-38)33(44)22-37-32(43)21-36-31(42)18-23-6-4-3-5-7-23/h23-30,40-41H,3-22H2,1-2H3,(H,36,42)(H,37,43)/t24-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1.

What are the key properties of 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide has a molecular weight of 614.87 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 16656475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).