2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid

C17H25BClN3O4S — CID 87173179

IUPAC2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25BClN3O4S/c19-13-3-5-14(6-4-13)21-16(27)22-10-7-12(11-22)17(20,15(23)24)8-1-2-9-18(25)26/h3-6,12,25-26H,1-2,7-11,20H2,(H,21,27)(H,23,24)
InChIKeyFDBZZYSMZMCVDC-UHFFFAOYSA-N
MW413.74 g/mol
LogP1.78
Rot. Bonds8

About 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid

2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid (PubChem CID 87173179) has the molecular formula C17H25BClN3O4S and a molecular weight of 413.74 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
PubChem CID87173179
Molecular FormulaC17H25BClN3O4S
Molecular Weight413.74 g/mol
Exact Mass413.13
IUPAC Name2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25BClN3O4S/c19-13-3-5-14(6-4-13)21-16(27)22-10-7-12(11-22)17(20,15(23)24)8-1-2-9-18(25)26/h3-6,12,25-26H,1-2,7-11,20H2,(H,21,27)(H,23,24)
InChIKeyFDBZZYSMZMCVDC-UHFFFAOYSA-N
XLogP1.78
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid
CID 66832880
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
N-(1-carbamothioylpiperidin-4-yl)-N'-(4-chlorophenyl)oxamide
CID 57397441
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 57331522
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 121238333
2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide
CID 79674938
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
CID 9240326
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid (CID 87173179) is 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=S)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid?
The InChIKey is FDBZZYSMZMCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClN3O4S/c19-13-3-5-14(6-4-13)21-16(27)22-10-7-12(11-22)17(20,15(23)24)8-1-2-9-18(25)26/h3-6,12,25-26H,1-2,7-11,20H2,(H,21,27)(H,23,24).
What are the key properties of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid?
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid has a molecular weight of 413.74 g/mol, XLogP of 1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid is sourced from PubChem (CID 87173179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).