(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

C28H35F3N4O8S — CID 10100707

IUPAC(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H](N)CO)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O6S.C2HF3O2/c1-37(34,35)30-18-26(20-9-5-6-10-23(20)30)11-13-29(14-12-26)25(33)22(28-24(32)21(27)15-31)17-36-16-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,21-22,31H,11-18,27H2,1H3,(H,28,32);(H,6,7)/t21-,22+;/m0./s1
InChIKeyKCAANCTYGBJDON-UMIAIAFLSA-N
MW644.67 g/mol
LogP0.98
Rot. Bonds9

About (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 10100707) has the molecular formula C28H35F3N4O8S and a molecular weight of 644.67 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID10100707
Molecular FormulaC28H35F3N4O8S
Molecular Weight644.67 g/mol
Exact Mass644.21
IUPAC Name(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H](N)CO)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O6S.C2HF3O2/c1-37(34,35)30-18-26(20-9-5-6-10-23(20)30)11-13-29(14-12-26)25(33)22(28-24(32)21(27)15-31)17-36-16-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,21-22,31H,11-18,27H2,1H3,(H,28,32);(H,6,7)/t21-,22+;/m0./s1
InChIKeyKCAANCTYGBJDON-UMIAIAFLSA-N
XLogP0.98
TPSA179.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 10100707) is (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H](N)CO)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KCAANCTYGBJDON-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H34N4O6S.C2HF3O2/c1-37(34,35)30-18-26(20-9-5-6-10-23(20)30)11-13-29(14-12-26)25(33)22(28-24(32)21(27)15-31)17-36-16-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,21-22,31H,11-18,27H2,1H3,(H,28,32);(H,6,7)/t21-,22+;/m0./s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.67 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10100707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).