(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H35F3N2O4 — CID 11261108

IUPAC(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O2.C2HF3O2/c1-27-14-13-21-20-10-8-19(30)16-18(20)7-9-22(21)23(27)11-12-25(27)29-26(31)24(28)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,8,10,16,21-25,30H,7,9,11-15,28H2,1H3,(H,29,31);(H,6,7)/t21-,22-,23+,24+,25+,27+;/m1./s1
InChIKeyVMRRGKACZXUTEO-XISMXJLPSA-N
MW532.60 g/mol
LogP4.94
Rot. Bonds4

About (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 11261108) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID11261108
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O2.C2HF3O2/c1-27-14-13-21-20-10-8-19(30)16-18(20)7-9-22(21)23(27)11-12-25(27)29-26(31)24(28)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,8,10,16,21-25,30H,7,9,11-15,28H2,1H3,(H,29,31);(H,6,7)/t21-,22-,23+,24+,25+,27+;/m1./s1
InChIKeyVMRRGKACZXUTEO-XISMXJLPSA-N
XLogP4.94
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 11261108) is (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMRRGKACZXUTEO-XISMXJLPSA-N. The full InChI is InChI=1S/C27H34N2O2.C2HF3O2/c1-27-14-13-21-20-10-8-19(30)16-18(20)7-9-22(21)23(27)11-12-25(27)29-26(31)24(28)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,8,10,16,21-25,30H,7,9,11-15,28H2,1H3,(H,29,31);(H,6,7)/t21-,22-,23+,24+,25+,27+;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).