(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C45H68N4O5 — CID 16656717

IUPAC(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@]12C[C@H](N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=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
InChIInChI=1S/C45H68N4O5/c1-44-20-19-35-33(34(44)17-18-40(44)51)16-15-32-28-39(50)38(29-45(32,35)2)47-22-24-48(25-23-47)43(54)36(26-30-10-5-3-6-11-30)46-42(53)37-14-9-21-49(37)41(52)27-31-12-7-4-8-13-31/h3,5-6,10-11,31-40,50-51H,4,7-9,12-29H2,1-2H3,(H,46,53)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-/m0/s1
InChIKeyBTLXSZAAPBSTQK-VYVYWRBLSA-N
MW745.06 g/mol
LogP5.56
Rot. Bonds8

About (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16656717) has the molecular formula C45H68N4O5 and a molecular weight of 745.06 g/mol. Its IUPAC name is (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID16656717
Molecular FormulaC45H68N4O5
Molecular Weight745.06 g/mol
Exact Mass744.52
IUPAC Name(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@]12C[C@H](N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=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
InChIInChI=1S/C45H68N4O5/c1-44-20-19-35-33(34(44)17-18-40(44)51)16-15-32-28-39(50)38(29-45(32,35)2)47-22-24-48(25-23-47)43(54)36(26-30-10-5-3-6-11-30)46-42(53)37-14-9-21-49(37)41(52)27-31-12-7-4-8-13-31/h3,5-6,10-11,31-40,50-51H,4,7-9,12-29H2,1-2H3,(H,46,53)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-/m0/s1
InChIKeyBTLXSZAAPBSTQK-VYVYWRBLSA-N
XLogP5.56
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(2S)-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]piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-phenylacetamide
CID 16656621
(2S)-N-[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]-1-propanoylpyrrolidine-2-carboxamide
CID 16656477
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
N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide
CID 71497044
3-acetyl-N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71497600
3-cyclopentyl-N-[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]propanamide
CID 16656358
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
N-[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]hexanamide
CID 16656669
10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 20525615
(10S,13S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 146156992
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
benzyl (2S)-2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 99573883

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 16656717) is (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is C[C@]12C[C@H](N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=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 (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BTLXSZAAPBSTQK-VYVYWRBLSA-N. The full InChI is InChI=1S/C45H68N4O5/c1-44-20-19-35-33(34(44)17-18-40(44)51)16-15-32-28-39(50)38(29-45(32,35)2)47-22-24-48(25-23-47)43(54)36(26-30-10-5-3-6-11-30)46-42(53)37-14-9-21-49(37)41(52)27-31-12-7-4-8-13-31/h3,5-6,10-11,31-40,50-51H,4,7-9,12-29H2,1-2H3,(H,46,53)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-/m0/s1.
What are the key properties of (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 745.06 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyclohexylacetyl)-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]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16656717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).