(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid

C29H29ClN4O7 — CID 155234371

IUPAC(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OCc2ccccc2)CN1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O7/c30-23-13-11-22(12-14-23)26(35)31-32-27(36)25-16-15-24(17-33(25)28(37)38)34(41-19-21-9-5-2-6-10-21)29(39)40-18-20-7-3-1-4-8-20/h1-14,24-25H,15-19H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25+/m1/s1
InChIKeyAXCWOYICEVUBMV-RPBOFIJWSA-N
MW581.03 g/mol
LogP4.38
Rot. Bonds8

About (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid

(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid (PubChem CID 155234371) has the molecular formula C29H29ClN4O7 and a molecular weight of 581.03 g/mol. Its IUPAC name is (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid
PubChem CID155234371
Molecular FormulaC29H29ClN4O7
Molecular Weight581.03 g/mol
Exact Mass580.17
IUPAC Name(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OCc2ccccc2)CN1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O7/c30-23-13-11-22(12-14-23)26(35)31-32-27(36)25-16-15-24(17-33(25)28(37)38)34(41-19-21-9-5-2-6-10-21)29(39)40-18-20-7-3-1-4-8-20/h1-14,24-25H,15-19H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25+/m1/s1
InChIKeyAXCWOYICEVUBMV-RPBOFIJWSA-N
XLogP4.38
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.03
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
CID 122436916
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-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 155245658
(2R,5S)-2-(hydrazinecarbonyl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 155234319
N'-(4-chlorobenzoyl)-1-(2-phenylacetyl)piperidine-3-carbohydrazide
CID 46407573
(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 67548429
tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 89008836
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid (CID 155234371) is (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid is O=C(NNC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OCc2ccccc2)CN1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The InChIKey is AXCWOYICEVUBMV-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H29ClN4O7/c30-23-13-11-22(12-14-23)26(35)31-32-27(36)25-16-15-24(17-33(25)28(37)38)34(41-19-21-9-5-2-6-10-21)29(39)40-18-20-7-3-1-4-8-20/h1-14,24-25H,15-19H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25+/m1/s1.
What are the key properties of (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid?
(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid has a molecular weight of 581.03 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155234371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).