propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate

C38H43ClN2O3S — CID 173045397

About propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate

propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate (PubChem CID 173045397) has the molecular formula C38H43ClN2O3S and a molecular weight of 643.29 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate
• PubChem CID: 173045397
• Molecular Formula: C38H43ClN2O3S
• Molecular Weight: 643.29 g/mol
• Exact Mass: 642.27
• IUPAC Name: propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate
• SMILES: CC(C)OC(=O)CC1(C(SN)[C@H](CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
• InChI: InChI=1S/C38H43ClN2O3S/c1-25(2)44-35(42)24-38(20-21-38)36(45-40)32(19-15-27-9-5-6-11-33(27)37(3,4)43)29-10-7-8-26(22-29)12-17-31-18-14-28-13-16-30(39)23-34(28)41-31/h5-14,16-18,22-23,25,32,36,43H,15,19-21,24,40H2,1-4H3/t32-,36?/m1/s1
• InChIKey: KCLXPJGZLGPPQB-NQUIPPIDSA-N
• XLogP: 9.10
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.29
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate?

The IUPAC name of propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate (CID 173045397) is propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate.

What is the SMILES notation for propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate?

The canonical SMILES for propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate is CC(C)OC(=O)CC1(C(SN)[C@H](CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1.

What is the InChIKey of propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate?

The InChIKey is KCLXPJGZLGPPQB-NQUIPPIDSA-N. The full InChI is InChI=1S/C38H43ClN2O3S/c1-25(2)44-35(42)24-38(20-21-38)36(45-40)32(19-15-27-9-5-6-11-33(27)37(3,4)43)29-10-7-8-26(22-29)12-17-31-18-14-28-13-16-30(39)23-34(28)41-31/h5-14,16-18,22-23,25,32,36,43H,15,19-21,24,40H2,1-4H3/t32-,36?/m1/s1.

What are the key properties of propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate?

propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate has a molecular weight of 643.29 g/mol, XLogP of 9.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate is sourced from PubChem (CID 173045397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).