(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

C29H28N4O5S — CID 139448740

IUPAC(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C29H28N4O5S/c1-20(26-18-21-10-8-9-15-25(21)39-26)33(38)28(36)30-16-17-31(24(19-30)27(34)35)29(37)32(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,18,20,24,38H,16-17,19H2,1H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyGYPDFTHMUISADA-JWIMYKKASA-N
MW544.63 g/mol
LogP5.80
Rot. Bonds5

About (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 139448740) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID139448740
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Name(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C29H28N4O5S/c1-20(26-18-21-10-8-9-15-25(21)39-26)33(38)28(36)30-16-17-31(24(19-30)27(34)35)29(37)32(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,18,20,24,38H,16-17,19H2,1H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyGYPDFTHMUISADA-JWIMYKKASA-N
XLogP5.80
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866
4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 18965173
(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448769
(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 139448744
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
2,5-dimethyl-1-N,1-N,4-N,4-N-tetraphenylpiperazine-1,4-dicarboxamide
CID 18965184
1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
CID 134701118
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (CID 139448740) is (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is CC(c1cc2ccccc2s1)N(O)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is GYPDFTHMUISADA-JWIMYKKASA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-20(26-18-21-10-8-9-15-25(21)39-26)33(38)28(36)30-16-17-31(24(19-30)27(34)35)29(37)32(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,18,20,24,38H,16-17,19H2,1H3,(H,34,35)/t20?,24-/m0/s1.
What are the key properties of (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 544.63 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).