4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide

C28H50N4O2 — CID 163886815

IUPAC4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide
SMILESCCNCNCC1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCC(=O)N=O)C3CC[C@@]2(N)C1
InChIInChI=1S/C28H50N4O2/c1-5-30-18-31-17-20-10-14-27(4)24-12-13-26(3)22(19(2)6-9-25(33)32-34)7-8-23(26)21(24)11-15-28(27,29)16-20/h19-24,30-31H,5-18,29H2,1-4H3/t19?,20?,21?,22-,23?,24?,26-,27-,28-/m1/s1
InChIKeyPYBLDBALTKMYKO-IQTNGYPKSA-N
MW474.73 g/mol
LogP5.21
Rot. Bonds9

About 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide

4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide (PubChem CID 163886815) has the molecular formula C28H50N4O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide.

Molecular Properties

Compound Name4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide
PubChem CID163886815
Molecular FormulaC28H50N4O2
Molecular Weight474.73 g/mol
Exact Mass474.39
IUPAC Name4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide
SMILESCCNCNCC1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCC(=O)N=O)C3CC[C@@]2(N)C1
InChIInChI=1S/C28H50N4O2/c1-5-30-18-31-17-20-10-14-27(4)24-12-13-26(3)22(19(2)6-9-25(33)32-34)7-8-23(26)21(24)11-15-28(27,29)16-20/h19-24,30-31H,5-18,29H2,1-4H3/t19?,20?,21?,22-,23?,24?,26-,27-,28-/m1/s1
InChIKeyPYBLDBALTKMYKO-IQTNGYPKSA-N
XLogP5.21
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide with MolForge

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Related Compounds

(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 144728616
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 91747844
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
CID 145157647
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
2-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 169094185
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 163554970
acetylene;ethyl (4R)-4-[(13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142168144

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide?
The IUPAC name of 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide (CID 163886815) is 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide.
What is the SMILES notation for 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide?
The canonical SMILES for 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide is CCNCNCC1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCC(=O)N=O)C3CC[C@@]2(N)C1.
What is the InChIKey of 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide?
The InChIKey is PYBLDBALTKMYKO-IQTNGYPKSA-N. The full InChI is InChI=1S/C28H50N4O2/c1-5-30-18-31-17-20-10-14-27(4)24-12-13-26(3)22(19(2)6-9-25(33)32-34)7-8-23(26)21(24)11-15-28(27,29)16-20/h19-24,30-31H,5-18,29H2,1-4H3/t19?,20?,21?,22-,23?,24?,26-,27-,28-/m1/s1.
What are the key properties of 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide?
4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide has a molecular weight of 474.73 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide is sourced from PubChem (CID 163886815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).