methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C34H32Cl2N6O5S — CID 137415547

About methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 137415547) has the molecular formula C34H32Cl2N6O5S and a molecular weight of 707.64 g/mol. Its IUPAC name is methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• PubChem CID: 137415547
• Molecular Formula: C34H32Cl2N6O5S
• Molecular Weight: 707.64 g/mol
• Exact Mass: 706.15
• IUPAC Name: methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC1=O)c1cc-2c(C(C)=O)s1
• InChI: InChI=1S/C34H32Cl2N6O5S/c1-18-5-4-6-28(41-12-11-20(13-31(41)44)24-14-21(35)7-10-27(24)42-17-30(36)39-40-42)29-16-25(32(48-29)19(2)43)23-9-8-22(37-34(46)47-3)15-26(23)38-33(18)45/h7-10,13-18,28H,4-6,11-12H2,1-3H3,(H,37,46)(H,38,45)/t18-,28+/m1/s1
• InChIKey: BXKFXEKDHFMJQL-WRHNGFHOSA-N
• XLogP: 7.80
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 137415547) is methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC1=O)c1cc-2c(C(C)=O)s1.

What is the InChIKey of methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The InChIKey is BXKFXEKDHFMJQL-WRHNGFHOSA-N. The full InChI is InChI=1S/C34H32Cl2N6O5S/c1-18-5-4-6-28(41-12-11-20(13-31(41)44)24-14-21(35)7-10-27(24)42-17-30(36)39-40-42)29-16-25(32(48-29)19(2)43)23-9-8-22(37-34(46)47-3)15-26(23)38-33(18)45/h7-10,13-18,28H,4-6,11-12H2,1-3H3,(H,37,46)(H,38,45)/t18-,28+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 707.64 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 137415547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).