methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

C32H39F2N3O6 — CID 118100799

IUPACmethyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C32H39F2N3O6/c1-32(2,3)43-31(41)35-18-19-10-12-21(13-11-19)29(39)37-15-14-22(20-8-6-5-7-9-20)27(37)28(38)36-26-17-24(33)23(16-25(26)34)30(40)42-4/h5-9,16-17,19,21-22,27H,10-15,18H2,1-4H3,(H,35,41)(H,36,38)/t19?,21?,22-,27+/m1/s1
InChIKeyXYNPVEHVKNEDCP-WQABIHJLSA-N
MW599.68 g/mol
LogP5.41
Rot. Bonds7

About methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 118100799) has the molecular formula C32H39F2N3O6 and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID118100799
Molecular FormulaC32H39F2N3O6
Molecular Weight599.68 g/mol
Exact Mass599.28
IUPAC Namemethyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C32H39F2N3O6/c1-32(2,3)43-31(41)35-18-19-10-12-21(13-11-19)29(39)37-15-14-22(20-8-6-5-7-9-20)27(37)28(38)36-26-17-24(33)23(16-25(26)34)30(40)42-4/h5-9,16-17,19,21-22,27H,10-15,18H2,1-4H3,(H,35,41)(H,36,38)/t19?,21?,22-,27+/m1/s1
InChIKeyXYNPVEHVKNEDCP-WQABIHJLSA-N
XLogP5.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409726
methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
CID 118088692
methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
CID 118100924
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
tert-butyl N-[[4-[(2R)-2-phenylmorpholine-4-carbonyl]cyclohexyl]methyl]carbamate
CID 42570281
tert-butyl N-[[4-(2-phenylmorpholine-4-carbonyl)cyclohexyl]methyl]carbamate
CID 42649996
5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088680
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101030
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100740
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118100742
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (CID 118100799) is methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1cc(F)c(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is XYNPVEHVKNEDCP-WQABIHJLSA-N. The full InChI is InChI=1S/C32H39F2N3O6/c1-32(2,3)43-31(41)35-18-19-10-12-21(13-11-19)29(39)37-15-14-22(20-8-6-5-7-9-20)27(37)28(38)36-26-17-24(33)23(16-25(26)34)30(40)42-4/h5-9,16-17,19,21-22,27H,10-15,18H2,1-4H3,(H,35,41)(H,36,38)/t19?,21?,22-,27+/m1/s1.
What are the key properties of methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 599.68 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118100799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).