methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate

C38H47BrN4O8S — CID 143018644

About methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate

methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate (PubChem CID 143018644) has the molecular formula C38H47BrN4O8S and a molecular weight of 799.78 g/mol. Its IUPAC name is methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate
• PubChem CID: 143018644
• Molecular Formula: C38H47BrN4O8S
• Molecular Weight: 799.78 g/mol
• Exact Mass: 798.23
• IUPAC Name: methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate
• SMILES: COC(=O)[C@@H]1NC(=O)[C@@H]2C[C@@H](Oc3cc(C(=O)CBr)nc4c(SC)cccc34)CN2C(=O)[C@@H](NC(=O)OC2CCCC2)CCCCC/C=C\C12CC2
• InChI: InChI=1S/C38H47BrN4O8S/c1-49-36(47)33-38(17-18-38)16-9-5-3-4-6-14-26(41-37(48)51-23-11-7-8-12-23)35(46)43-22-24(19-28(43)34(45)42-33)50-30-20-27(29(44)21-39)40-32-25(30)13-10-15-31(32)52-2/h9-10,13,15-16,20,23-24,26,28,33H,3-8,11-12,14,17-19,21-22H2,1-2H3,(H,41,48)(H,42,45)/b16-9-/t24-,26+,28+,33+/m1/s1
• InChIKey: WITCEOZZBGIUTQ-AYOCZMDXSA-N
• XLogP: 5.88
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate?

The IUPAC name of methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate (CID 143018644) is methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate.

What is the SMILES notation for methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate?

The canonical SMILES for methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate is COC(=O)[C@@H]1NC(=O)[C@@H]2C[C@@H](Oc3cc(C(=O)CBr)nc4c(SC)cccc34)CN2C(=O)[C@@H](NC(=O)OC2CCCC2)CCCCC/C=C\C12CC2.

What is the InChIKey of methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate?

The InChIKey is WITCEOZZBGIUTQ-AYOCZMDXSA-N. The full InChI is InChI=1S/C38H47BrN4O8S/c1-49-36(47)33-38(17-18-38)16-9-5-3-4-6-14-26(41-37(48)51-23-11-7-8-12-23)35(46)43-22-24(19-28(43)34(45)42-33)50-30-20-27(29(44)21-39)40-32-25(30)13-10-15-31(32)52-2/h9-10,13,15-16,20,23-24,26,28,33H,3-8,11-12,14,17-19,21-22H2,1-2H3,(H,41,48)(H,42,45)/b16-9-/t24-,26+,28+,33+/m1/s1.

What are the key properties of methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate?

methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate has a molecular weight of 799.78 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate is sourced from PubChem (CID 143018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).