[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate

C32H36F3N5O7 — CID 164544035

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3CCCNC3=O)C(=O)COC(=O)c3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C32H36F3N5O7/c1-17(2)13-23(40-30(44)24-15-20-21(38-24)9-4-10-26(20)46-3)29(43)39-22(14-18-7-5-12-37-28(18)42)25(41)16-47-31(45)19-8-6-11-36-27(19)32(33,34)35/h4,6,8-11,15,17-18,22-23,38H,5,7,12-14,16H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t18?,22-,23-/m0/s1
InChIKeyLREBETVECMNWOO-BFLQJQPQSA-N
MW659.66 g/mol
LogP3.56
Rot. Bonds13

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 164544035) has the molecular formula C32H36F3N5O7 and a molecular weight of 659.66 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID164544035
Molecular FormulaC32H36F3N5O7
Molecular Weight659.66 g/mol
Exact Mass659.26
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3CCCNC3=O)C(=O)COC(=O)c3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C32H36F3N5O7/c1-17(2)13-23(40-30(44)24-15-20-21(38-24)9-4-10-26(20)46-3)29(43)39-22(14-18-7-5-12-37-28(18)42)25(41)16-47-31(45)19-8-6-11-36-27(19)32(33,34)35/h4,6,8-11,15,17-18,22-23,38H,5,7,12-14,16H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t18?,22-,23-/m0/s1
InChIKeyLREBETVECMNWOO-BFLQJQPQSA-N
XLogP3.56
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.66
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
CID 164544254
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-pyridin-2-yloxybutan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 164544407
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-2-carboxylate
CID 156882208
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-methylpyridine-3-carboxylate
CID 156882230
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate
CID 164544465
[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
CID 11628550
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
CID 156882236
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 1-cyanocyclohexane-1-carboxylate
CID 167142267
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577

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-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate (CID 164544035) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3CCCNC3=O)C(=O)COC(=O)c3cccnc3C(F)(F)F)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LREBETVECMNWOO-BFLQJQPQSA-N. The full InChI is InChI=1S/C32H36F3N5O7/c1-17(2)13-23(40-30(44)24-15-20-21(38-24)9-4-10-26(20)46-3)29(43)39-22(14-18-7-5-12-37-28(18)42)25(41)16-47-31(45)19-8-6-11-36-27(19)32(33,34)35/h4,6,8-11,15,17-18,22-23,38H,5,7,12-14,16H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t18?,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-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 659.66 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 164544035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).