[(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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C32H42F3N5O9 — CID 164516831

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-methylpyrrolidine-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]3CCCN3C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N5O7.C2HF3O2/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3;3-2(4,5)1(6)7/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39);(H,6,7)/t18-,21-,22-,24+;/m0./s1
InChIKeyYLERDKOQVIZVFX-XCHIGSFISA-N
MW697.71 g/mol
LogP2.17
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-methylpyrrolidine-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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 164516831) has the molecular formula C32H42F3N5O9 and a molecular weight of 697.71 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-methylpyrrolidine-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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID164516831
Molecular FormulaC32H42F3N5O9
Molecular Weight697.71 g/mol
Exact Mass697.29
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-methylpyrrolidine-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]3CCCN3C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N5O7.C2HF3O2/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3;3-2(4,5)1(6)7/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39);(H,6,7)/t18-,21-,22-,24+;/m0./s1
InChIKeyYLERDKOQVIZVFX-XCHIGSFISA-N
XLogP2.17
TPSA196.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.71
LogP ≤ 52.17
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-methylpyrrolidine-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-methylpyrrolidine-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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 164516831) 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-methylpyrrolidine-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-methylpyrrolidine-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-methylpyrrolidine-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]3CCCN3C)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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YLERDKOQVIZVFX-XCHIGSFISA-N. The full InChI is InChI=1S/C30H41N5O7.C2HF3O2/c1-17(2)13-22(34-29(39)23-15-19-20(32-23)7-5-9-26(19)41-4)28(38)33-21(14-18-10-11-31-27(18)37)25(36)16-42-30(40)24-8-6-12-35(24)3;3-2(4,5)1(6)7/h5,7,9,15,17-18,21-22,24,32H,6,8,10-14,16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39);(H,6,7)/t18-,21-,22-,24+;/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-methylpyrrolidine-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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 697.71 g/mol, XLogP of 2.17, 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-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164516831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).