4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid

C38H33ClF3N5O9 — CID 172874893

IUPAC4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)
InChIKeyMLLGKYJIOWULMN-UHFFFAOYSA-N
MW796.16 g/mol
LogP5.16
Rot. Bonds16

About 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid

4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (PubChem CID 172874893) has the molecular formula C38H33ClF3N5O9 and a molecular weight of 796.16 g/mol. Its IUPAC name is 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
PubChem CID172874893
Molecular FormulaC38H33ClF3N5O9
Molecular Weight796.16 g/mol
Exact Mass795.19
IUPAC Name4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)
InChIKeyMLLGKYJIOWULMN-UHFFFAOYSA-N
XLogP5.16
TPSA216.02 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.16
LogP ≤ 55.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid with MolForge

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Related Compounds

(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 155514892
2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate
CID 166955209
tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate
CID 175689381
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[2-oxo-2-[4-(2-oxo-1-pyridinyl)anilino]-1-phenylethyl]-1H-indole-2-carboxamide
CID 10368587
5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 71533537
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
2-naphthalen-2-yloxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133168907
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The IUPAC name of 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (CID 172874893) is 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.
What is the SMILES notation for 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The canonical SMILES for 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is O=C(O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The InChIKey is MLLGKYJIOWULMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51).
What are the key properties of 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid has a molecular weight of 796.16 g/mol, XLogP of 5.16, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is sourced from PubChem (CID 172874893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).