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

C32H36F3N5O9 — CID 164616072

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-4-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)c3ccncc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O7.C2HF3O2/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18;3-2(4,5)1(6)7/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39);(H,6,7)/t19-,22-,23-;/m0./s1
InChIKeyJYYLFCJZZLIMIV-HJYMGNQYSA-N
MW691.66 g/mol
LogP2.79
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] pyridine-4-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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 164616072) has the molecular formula C32H36F3N5O9 and a molecular weight of 691.66 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] pyridine-4-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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID164616072
Molecular FormulaC32H36F3N5O9
Molecular Weight691.66 g/mol
Exact Mass691.25
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] pyridine-4-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)c3ccncc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O7.C2HF3O2/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18;3-2(4,5)1(6)7/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39);(H,6,7)/t19-,22-,23-;/m0./s1
InChIKeyJYYLFCJZZLIMIV-HJYMGNQYSA-N
XLogP2.79
TPSA205.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.66
LogP ≤ 52.79
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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] pyridine-4-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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 164616072) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-4-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] pyridine-4-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] pyridine-4-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)c3ccncc3)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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JYYLFCJZZLIMIV-HJYMGNQYSA-N. The full InChI is InChI=1S/C30H35N5O7.C2HF3O2/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18;3-2(4,5)1(6)7/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39);(H,6,7)/t19-,22-,23-;/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] pyridine-4-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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 691.66 g/mol, XLogP of 2.79, 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] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164616072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).