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

C27H35N3O4S — CID 123790319

IUPAC3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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)(CC(N)=O)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C27H35N3O4S/c1-15-14-29-25(35-15)30-23(33)8-4-17-12-27(34,13-22(28)32)26(2)10-9-20-19-7-5-18(31)11-16(19)3-6-21(20)24(17)26/h5,7,11,14,17,20-21,24,31,34H,3-4,6,8-10,12-13H2,1-2H3,(H2,28,32)(H,29,30,33)
InChIKeyYKIFEVKONQGEAN-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.26
Rot. Bonds6

About 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 123790319) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 CID123790319
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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)(CC(N)=O)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C27H35N3O4S/c1-15-14-29-25(35-15)30-23(33)8-4-17-12-27(34,13-22(28)32)26(2)10-9-20-19-7-5-18(31)11-16(19)3-6-21(20)24(17)26/h5,7,11,14,17,20-21,24,31,34H,3-4,6,8-10,12-13H2,1-2H3,(H2,28,32)(H,29,30,33)
InChIKeyYKIFEVKONQGEAN-UHFFFAOYSA-N
XLogP4.26
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(13S,15R,17R)-17-(2H-azirin-2-ylmethyl)-3,17-dihydroxy-13-methyl-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 144765134
3-[3,17-dihydroxy-17-(2-iminoethyl)-13-methyl-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 123477663
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-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 15950193
[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 153320735
4-[[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 153320729
3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-13-methyl-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 87055747
[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 143681779
[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 153320733
4-[(8R,9S,13S,14S,15R)-3-hydroxy-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)butanamide
CID 129073709
3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123767270
3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-13-methyl-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 87055656
3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055905

Frequently Asked Questions

What is the IUPAC name of 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 123790319) is 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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)(CC(N)=O)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1.
What is the InChIKey of 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 YKIFEVKONQGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-15-14-29-25(35-15)30-23(33)8-4-17-12-27(34,13-22(28)32)26(2)10-9-20-19-7-5-18(31)11-16(19)3-6-21(20)24(17)26/h5,7,11,14,17,20-21,24,31,34H,3-4,6,8-10,12-13H2,1-2H3,(H2,28,32)(H,29,30,33).
What are the key properties of 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 497.66 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-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 123790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).