(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C36H37Cl3F2N4O7S — CID 68570577

About (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 68570577) has the molecular formula C36H37Cl3F2N4O7S and a molecular weight of 814.13 g/mol. Its IUPAC name is (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 68570577
• Molecular Formula: C36H37Cl3F2N4O7S
• Molecular Weight: 814.13 g/mol
• Exact Mass: 812.14
• IUPAC Name: (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC2CC(c3cnc(COCCOc4c(F)ccc(F)c4Cl)s3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2C(=O)O
• InChI: InChI=1S/C36H37Cl3F2N4O7S/c1-36(2,3)52-35(49)43-16-21-13-22(27-14-42-28(53-27)18-50-11-12-51-32-25(41)10-9-24(40)31(32)39)29(26(17-43)45(21)34(47)48)33(46)44(20-7-8-20)15-19-5-4-6-23(37)30(19)38/h4-6,9-10,14,20-21,26H,7-8,11-13,15-18H2,1-3H3,(H,47,48)/t21?,26-/m1/s1
• InChIKey: LASLEHQWXBQMJS-ZTDHTWSHSA-N
• XLogP: 8.29
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.13
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 68570577) is (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(c3cnc(COCCOc4c(F)ccc(F)c4Cl)s3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2C(=O)O.

What is the InChIKey of (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is LASLEHQWXBQMJS-ZTDHTWSHSA-N. The full InChI is InChI=1S/C36H37Cl3F2N4O7S/c1-36(2,3)52-35(49)43-16-21-13-22(27-14-42-28(53-27)18-50-11-12-51-32-25(41)10-9-24(40)31(32)39)29(26(17-43)45(21)34(47)48)33(46)44(20-7-8-20)15-19-5-4-6-23(37)30(19)38/h4-6,9-10,14,20-21,26H,7-8,11-13,15-18H2,1-3H3,(H,47,48)/t21?,26-/m1/s1.

What are the key properties of (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 814.13 g/mol, XLogP of 8.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 68570577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).