[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid

C33H44F3N5O9 — CID 164616461

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@H]3CCCCN3C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N5O7.C2HF3O2/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3;3-2(4,5)1(6)7/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40);(H,6,7)/t19-,22-,23-,25+;/m0./s1
InChIKeyGMWMVPZSNJLCLZ-UVGGFCNSSA-N
MW711.74 g/mol
LogP2.56
Rot. Bonds13

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 164616461) has the molecular formula C33H44F3N5O9 and a molecular weight of 711.74 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID164616461
Molecular FormulaC33H44F3N5O9
Molecular Weight711.74 g/mol
Exact Mass711.31
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@H]3CCCCN3C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N5O7.C2HF3O2/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3;3-2(4,5)1(6)7/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40);(H,6,7)/t19-,22-,23-,25+;/m0./s1
InChIKeyGMWMVPZSNJLCLZ-UVGGFCNSSA-N
XLogP2.56
TPSA196.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.74
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 164616461) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)[C@H]3CCCCN3C)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GMWMVPZSNJLCLZ-UVGGFCNSSA-N. The full InChI is InChI=1S/C31H43N5O7.C2HF3O2/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3;3-2(4,5)1(6)7/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40);(H,6,7)/t19-,22-,23-,25+;/m0./s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 711.74 g/mol, XLogP of 2.56, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164616461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).