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

C27H30Cl3N3O8 — CID 122436934

IUPAC(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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(C(N)=O)cc1
InChIInChI=1S/C27H30Cl3N3O8/c1-25(2,3)40-23(37)32-15-20(13-14-26(32,22(35)36)19-11-9-18(10-12-19)21(31)34)33(24(38)41-27(28,29)30)39-16-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3,(H2,31,34)(H,35,36)/t20-,26+/m1/s1
InChIKeySUQCKBRLNJJNMM-IBVKSMDESA-N
MW630.91 g/mol
LogP5.36
Rot. Bonds7

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

(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (PubChem CID 122436934) has the molecular formula C27H30Cl3N3O8 and a molecular weight of 630.91 g/mol. Its IUPAC name is (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
PubChem CID122436934
Molecular FormulaC27H30Cl3N3O8
Molecular Weight630.91 g/mol
Exact Mass629.11
IUPAC Name(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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(C(N)=O)cc1
InChIInChI=1S/C27H30Cl3N3O8/c1-25(2,3)40-23(37)32-15-20(13-14-26(32,22(35)36)19-11-9-18(10-12-19)21(31)34)33(24(38)41-27(28,29)30)39-16-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3,(H2,31,34)(H,35,36)/t20-,26+/m1/s1
InChIKeySUQCKBRLNJJNMM-IBVKSMDESA-N
XLogP5.36
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436938
(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)piperidine-2-carboxylic acid
CID 122516077
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877977
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877973
tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
CID 140738321
(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
CID 122436916
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (CID 122436934) is (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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(C(N)=O)cc1.
What is the InChIKey of (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The InChIKey is SUQCKBRLNJJNMM-IBVKSMDESA-N. The full InChI is InChI=1S/C27H30Cl3N3O8/c1-25(2,3)40-23(37)32-15-20(13-14-26(32,22(35)36)19-11-9-18(10-12-19)21(31)34)33(24(38)41-27(28,29)30)39-16-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3,(H2,31,34)(H,35,36)/t20-,26+/m1/s1.
What are the key properties of (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid has a molecular weight of 630.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid is sourced from PubChem (CID 122436934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).