(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

C33H54N4O5 — CID 16656477

IUPAC(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
SMILESCCC(=O)N1CCC[C@H]1C(=O)NCC(=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
InChIInChI=1S/C33H54N4O5/c1-4-29(40)37-13-5-6-25(37)31(42)34-20-30(41)36-16-14-35(15-17-36)26-19-33(3)21(18-27(26)38)7-8-22-23-9-10-28(39)32(23,2)12-11-24(22)33/h21-28,38-39H,4-20H2,1-3H3,(H,34,42)/t21-,22-,23-,24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKeyAKEAAYGGTOEMRN-SDIMUABKSA-N
MW586.82 g/mol
LogP2.39
Rot. Bonds5

About (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

(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 (PubChem CID 16656477) has the molecular formula C33H54N4O5 and a molecular weight of 586.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16656477
Molecular FormulaC33H54N4O5
Molecular Weight586.82 g/mol
Exact Mass586.41
IUPAC Name(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
SMILESCCC(=O)N1CCC[C@H]1C(=O)NCC(=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
InChIInChI=1S/C33H54N4O5/c1-4-29(40)37-13-5-6-25(37)31(42)34-20-30(41)36-16-14-35(15-17-36)26-19-33(3)21(18-27(26)38)7-8-22-23-9-10-28(39)32(23,2)12-11-24(22)33/h21-28,38-39H,4-20H2,1-3H3,(H,34,42)/t21-,22-,23-,24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKeyAKEAAYGGTOEMRN-SDIMUABKSA-N
XLogP2.39
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.82
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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 16656644
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
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
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
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]-2-methylpropan-1-one
CID 16656360
(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
1-[4-[(2S,3S,10S,13S,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]nonan-1-one
CID 25014971
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
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
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,3R,5S,8S,9R,10S,13S,14R,16S,17S)-10,13-dimethyl-2,16-bis(4-methylpiperazin-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 124900333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N1CCC[C@H]1C(=O)NCC(=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 (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?
The InChIKey is AKEAAYGGTOEMRN-SDIMUABKSA-N. The full InChI is InChI=1S/C33H54N4O5/c1-4-29(40)37-13-5-6-25(37)31(42)34-20-30(41)36-16-14-35(15-17-36)26-19-33(3)21(18-27(26)38)7-8-22-23-9-10-28(39)32(23,2)12-11-24(22)33/h21-28,38-39H,4-20H2,1-3H3,(H,34,42)/t21-,22-,23-,24-,25-,26-,27-,28-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.82 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16656477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).