(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid

C27H31Cl3N2O9S — CID 122436938

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31Cl3N2O9S/c1-25(2,3)40-23(35)31-16-20(32(24(36)41-27(28,29)30)39-17-18-8-6-5-7-9-18)14-15-26(31,22(33)34)19-10-12-21(13-11-19)42(4,37)38/h5-13,20H,14-17H2,1-4H3,(H,33,34)/t20-,26+/m1/s1
InChIKeyASIJPEVRDCVVME-IBVKSMDESA-N
MW665.98 g/mol
LogP5.67
Rot. Bonds7

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (PubChem CID 122436938) has the molecular formula C27H31Cl3N2O9S and a molecular weight of 665.98 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
PubChem CID122436938
Molecular FormulaC27H31Cl3N2O9S
Molecular Weight665.98 g/mol
Exact Mass664.08
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31Cl3N2O9S/c1-25(2,3)40-23(35)31-16-20(32(24(36)41-27(28,29)30)39-17-18-8-6-5-7-9-18)14-15-26(31,22(33)34)19-10-12-21(13-11-19)42(4,37)38/h5-13,20H,14-17H2,1-4H3,(H,33,34)/t20-,26+/m1/s1
InChIKeyASIJPEVRDCVVME-IBVKSMDESA-N
XLogP5.67
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436886
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 122436863
(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 122436953
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 122436984

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (CID 122436938) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The InChIKey is ASIJPEVRDCVVME-IBVKSMDESA-N. The full InChI is InChI=1S/C27H31Cl3N2O9S/c1-25(2,3)40-23(35)31-16-20(32(24(36)41-27(28,29)30)39-17-18-8-6-5-7-9-18)14-15-26(31,22(33)34)19-10-12-21(13-11-19)42(4,37)38/h5-13,20H,14-17H2,1-4H3,(H,33,34)/t20-,26+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid has a molecular weight of 665.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid is sourced from PubChem (CID 122436938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).