4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C44H52F3N7O9 — CID 122484140

IUPAC4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccc(C(=O)NC4CCN(C(=O)O)CC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H51N7O7.C2HF3O2/c1-42(2,3)56-40(53)43-24-26-7-9-29(10-8-26)38(51)47-36(39(52)46-34-16-15-32-25-44-48-35(32)23-34)22-27-5-4-6-31(21-27)28-11-13-30(14-12-28)37(50)45-33-17-19-49(20-18-33)41(54)55;3-2(4,5)1(6)7/h4-6,11-16,21,23,25-26,29,33,36H,7-10,17-20,22,24H2,1-3H3,(H,43,53)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H,54,55);(H,6,7)/t26?,29?,36-;/m0./s1
InChIKeyFXLMBTKDTOVZQQ-YJNAWEIVSA-N
MW879.93 g/mol
LogP6.73
Rot. Bonds11

About 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 122484140) has the molecular formula C44H52F3N7O9 and a molecular weight of 879.93 g/mol. Its IUPAC name is 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID122484140
Molecular FormulaC44H52F3N7O9
Molecular Weight879.93 g/mol
Exact Mass879.38
IUPAC Name4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccc(C(=O)NC4CCN(C(=O)O)CC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H51N7O7.C2HF3O2/c1-42(2,3)56-40(53)43-24-26-7-9-29(10-8-26)38(51)47-36(39(52)46-34-16-15-32-25-44-48-35(32)23-34)22-27-5-4-6-31(21-27)28-11-13-30(14-12-28)37(50)45-33-17-19-49(20-18-33)41(54)55;3-2(4,5)1(6)7/h4-6,11-16,21,23,25-26,29,33,36H,7-10,17-20,22,24H2,1-3H3,(H,43,53)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H,54,55);(H,6,7)/t26?,29?,36-;/m0./s1
InChIKeyFXLMBTKDTOVZQQ-YJNAWEIVSA-N
XLogP6.73
TPSA232.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.93
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 122484140) is 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccc(C(=O)NC4CCN(C(=O)O)CC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FXLMBTKDTOVZQQ-YJNAWEIVSA-N. The full InChI is InChI=1S/C42H51N7O7.C2HF3O2/c1-42(2,3)56-40(53)43-24-26-7-9-29(10-8-26)38(51)47-36(39(52)46-34-16-15-32-25-44-48-35(32)23-34)22-27-5-4-6-31(21-27)28-11-13-30(14-12-28)37(50)45-33-17-19-49(20-18-33)41(54)55;3-2(4,5)1(6)7/h4-6,11-16,21,23,25-26,29,33,36H,7-10,17-20,22,24H2,1-3H3,(H,43,53)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H,54,55);(H,6,7)/t26?,29?,36-;/m0./s1.
What are the key properties of 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 879.93 g/mol, XLogP of 6.73, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122484140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).