1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

C28H31F3N2O7 — CID 170751278

IUPAC1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31F3N2O7/c1-26(2,3)39-24(36)20(32-25(37)40-27(4,5)6)13-16-8-7-9-18(12-16)33-21-15-19(38-28(29,30)31)11-10-17(21)14-22(33)23(34)35/h7-12,14-15,20H,13H2,1-6H3,(H,32,37)(H,34,35)/t20-/m1/s1
InChIKeyMHWIFQONHHQNTR-HXUWFJFHSA-N
MW564.56 g/mol
LogP6.00
Rot. Bonds7

About 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 170751278) has the molecular formula C28H31F3N2O7 and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID170751278
Molecular FormulaC28H31F3N2O7
Molecular Weight564.56 g/mol
Exact Mass564.21
IUPAC Name1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31F3N2O7/c1-26(2,3)39-24(36)20(32-25(37)40-27(4,5)6)13-16-8-7-9-18(12-16)33-21-15-19(38-28(29,30)31)11-10-17(21)14-22(33)23(34)35/h7-12,14-15,20H,13H2,1-6H3,(H,32,37)(H,34,35)/t20-/m1/s1
InChIKeyMHWIFQONHHQNTR-HXUWFJFHSA-N
XLogP6.00
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (CID 170751278) is 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](Cc1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is MHWIFQONHHQNTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31F3N2O7/c1-26(2,3)39-24(36)20(32-25(37)40-27(4,5)6)13-16-8-7-9-18(12-16)33-21-15-19(38-28(29,30)31)11-10-17(21)14-22(33)23(34)35/h7-12,14-15,20H,13H2,1-6H3,(H,32,37)(H,34,35)/t20-/m1/s1.
What are the key properties of 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 564.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 170751278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).