3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C25H31N3O2S — CID 90468323

IUPAC3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(N)ccc5CCC4C23)s1
InChIInChI=1S/C25H31N3O2S/c1-14-13-27-24(31-14)28-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(26)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11,26H2,1-2H3,(H,27,28,30)/t16?,18?,19?,23?,25-/m1/s1
InChIKeyPQKDCGVZEQVYLU-XBJSVXGRSA-N
MW437.61 g/mol
LogP5.10
Rot. Bonds4

About 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 90468323) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID90468323
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(N)ccc5CCC4C23)s1
InChIInChI=1S/C25H31N3O2S/c1-14-13-27-24(31-14)28-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(26)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11,26H2,1-2H3,(H,27,28,30)/t16?,18?,19?,23?,25-/m1/s1
InChIKeyPQKDCGVZEQVYLU-XBJSVXGRSA-N
XLogP5.10
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 90468323) is 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(N)ccc5CCC4C23)s1.
What is the InChIKey of 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is PQKDCGVZEQVYLU-XBJSVXGRSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-14-13-27-24(31-14)28-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(26)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11,26H2,1-2H3,(H,27,28,30)/t16?,18?,19?,23?,25-/m1/s1.
What are the key properties of 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 437.61 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R)-2-amino-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 90468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).