benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate

C36H44ClN5O5S — CID 59765338

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H44ClN5O5S/c37-28-14-11-26(12-15-28)21-46-29-18-32(34(43)40-19-30-17-27(23-48-30)33(38)39)42(20-29)35(44)31(16-13-24-7-3-1-4-8-24)41-36(45)47-22-25-9-5-2-6-10-25/h2,5-6,9-12,14-15,17,23-24,29,31-32H,1,3-4,7-8,13,16,18-22H2,(H3,38,39)(H,40,43)(H,41,45)/t29-,31-,32+/m1/s1
InChIKeyPDBJSXSZFJZTBU-UVQPCEMDSA-N
MW694.30 g/mol
LogP6.14
Rot. Bonds14

About benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate (PubChem CID 59765338) has the molecular formula C36H44ClN5O5S and a molecular weight of 694.30 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate
PubChem CID59765338
Molecular FormulaC36H44ClN5O5S
Molecular Weight694.30 g/mol
Exact Mass693.28
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H44ClN5O5S/c37-28-14-11-26(12-15-28)21-46-29-18-32(34(43)40-19-30-17-27(23-48-30)33(38)39)42(20-29)35(44)31(16-13-24-7-3-1-4-8-24)41-36(45)47-22-25-9-5-2-6-10-25/h2,5-6,9-12,14-15,17,23-24,29,31-32H,1,3-4,7-8,13,16,18-22H2,(H3,38,39)(H,40,43)(H,41,45)/t29-,31-,32+/m1/s1
InChIKeyPDBJSXSZFJZTBU-UVQPCEMDSA-N
XLogP6.14
TPSA146.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.30
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate (CID 59765338) is benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PDBJSXSZFJZTBU-UVQPCEMDSA-N. The full InChI is InChI=1S/C36H44ClN5O5S/c37-28-14-11-26(12-15-28)21-46-29-18-32(34(43)40-19-30-17-27(23-48-30)33(38)39)42(20-29)35(44)31(16-13-24-7-3-1-4-8-24)41-36(45)47-22-25-9-5-2-6-10-25/h2,5-6,9-12,14-15,17,23-24,29,31-32H,1,3-4,7-8,13,16,18-22H2,(H3,38,39)(H,40,43)(H,41,45)/t29-,31-,32+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate has a molecular weight of 694.30 g/mol, XLogP of 6.14, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59765338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).