[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate

About [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate

[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate (PubChem CID 59432652) has the molecular formula C37H50ClN5O9S and a molecular weight of 776.35 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate.

Molecular Properties

Compound Name	[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate
PubChem CID	59432652
Molecular Formula	C37H50ClN5O9S
Molecular Weight	776.35 g/mol
Exact Mass	775.30
IUPAC Name	[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate
SMILES	COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)NCCCCNC(=O)c3cc(NCc4ccco4)c(Cl)c(S(N)(=O)=O)c3)C2)cc1OC
InChI	InChI=1S/C37H50ClN5O9S/c1-48-32-12-11-25(20-33(32)49-2)14-19-51-31-10-4-3-9-30(31)43-17-13-28(24-43)52-37(45)41-16-6-5-15-40-36(44)26-21-29(42-23-27-8-7-18-50-27)35(38)34(22-26)53(39,46)47/h7-8,11-12,18,20-22,28,30-31,42H,3-6,9-10,13-17,19,23-24H2,1-2H3,(H,40,44)(H,41,45)(H2,39,46,47)/t28-,30-,31-/m1/s1
InChIKey	KWEHZCZWIZEOBF-JJEZKPMQSA-N
XLogP	5.09
TPSA	183.69 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.35
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate?

The IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate (CID 59432652) is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate.

What is the SMILES notation for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate?

The canonical SMILES for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)NCCCCNC(=O)c3cc(NCc4ccco4)c(Cl)c(S(N)(=O)=O)c3)C2)cc1OC.

What is the InChIKey of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate?

The InChIKey is KWEHZCZWIZEOBF-JJEZKPMQSA-N. The full InChI is InChI=1S/C37H50ClN5O9S/c1-48-32-12-11-25(20-33(32)49-2)14-19-51-31-10-4-3-9-30(31)43-17-13-28(24-43)52-37(45)41-16-6-5-15-40-36(44)26-21-29(42-23-27-8-7-18-50-27)35(38)34(22-26)53(39,46)47/h7-8,11-12,18,20-22,28,30-31,42H,3-6,9-10,13-17,19,23-24H2,1-2H3,(H,40,44)(H,41,45)(H2,39,46,47)/t28-,30-,31-/m1/s1.

What are the key properties of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate?

[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate has a molecular weight of 776.35 g/mol, XLogP of 5.09, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate is sourced from PubChem (CID 59432652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).