(2S)-2-[(2-aminoacetyl)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

C30H38F3N5O9S — CID 10032658

IUPAC(2S)-2-[(2-aminoacetyl)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](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O7S.C2HF3O2/c1-41(38,39)33-19-28(21-9-5-6-10-24(21)33)11-13-32(14-12-28)27(37)23(18-40-17-20-7-3-2-4-8-20)31-26(36)22(16-34)30-25(35)15-29;3-2(4,5)1(6)7/h2-10,22-23,34H,11-19,29H2,1H3,(H,30,35)(H,31,36);(H,6,7)/t22-,23+;/m0./s1
InChIKeyCIKDYZHNAWXDEF-PEADMDKFSA-N
MW701.72 g/mol
LogP0.10
Rot. Bonds11

About (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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 10032658) has the molecular formula C30H38F3N5O9S and a molecular weight of 701.72 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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 CID10032658
Molecular FormulaC30H38F3N5O9S
Molecular Weight701.72 g/mol
Exact Mass701.23
IUPAC Name(2S)-2-[(2-aminoacetyl)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](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O7S.C2HF3O2/c1-41(38,39)33-19-28(21-9-5-6-10-24(21)33)11-13-32(14-12-28)27(37)23(18-40-17-20-7-3-2-4-8-20)31-26(36)22(16-34)30-25(35)15-29;3-2(4,5)1(6)7/h2-10,22-23,34H,11-19,29H2,1H3,(H,30,35)(H,31,36);(H,6,7)/t22-,23+;/m0./s1
InChIKeyCIKDYZHNAWXDEF-PEADMDKFSA-N
XLogP0.10
TPSA208.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.72
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(2-aminoacetyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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 10032658) is (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)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](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)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 CIKDYZHNAWXDEF-PEADMDKFSA-N. The full InChI is InChI=1S/C28H37N5O7S.C2HF3O2/c1-41(38,39)33-19-28(21-9-5-6-10-24(21)33)11-13-32(14-12-28)27(37)23(18-40-17-20-7-3-2-4-8-20)31-26(36)22(16-34)30-25(35)15-29;3-2(4,5)1(6)7/h2-10,22-23,34H,11-19,29H2,1H3,(H,30,35)(H,31,36);(H,6,7)/t22-,23+;/m0./s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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 701.72 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)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 10032658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).