[(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

C29H27ClN8O4 — CID 140675095

About [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

[(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 140675095) has the molecular formula C29H27ClN8O4 and a molecular weight of 587.04 g/mol. Its IUPAC name is [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 140675095
• Molecular Formula: C29H27ClN8O4
• Molecular Weight: 587.04 g/mol
• Exact Mass: 586.18
• IUPAC Name: [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: CO[C@@H](C)COC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
• InChI: InChI=1S/C29H27ClN8O4/c1-17(41-2)15-42-29(40)33-21-6-3-18(4-7-21)24-14-31-28(34-24)26-10-8-22-11-19(12-27(39)38(22)26)23-13-20(30)5-9-25(23)37-16-32-35-36-37/h3-7,9,11-14,16-17,26H,8,10,15H2,1-2H3,(H,31,34)(H,33,40)/t17-,26-/m0/s1
• InChIKey: KHYCOXANNHHENX-QLXKLKPCSA-N
• XLogP: 4.65
• TPSA: 141.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 140675095) is [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is CO[C@@H](C)COC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1.

What is the InChIKey of [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is KHYCOXANNHHENX-QLXKLKPCSA-N. The full InChI is InChI=1S/C29H27ClN8O4/c1-17(41-2)15-42-29(40)33-21-6-3-18(4-7-21)24-14-31-28(34-24)26-10-8-22-11-19(12-27(39)38(22)26)23-13-20(30)5-9-25(23)37-16-32-35-36-37/h3-7,9,11-14,16-17,26H,8,10,15H2,1-2H3,(H,31,34)(H,33,40)/t17-,26-/m0/s1.

What are the key properties of [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

[(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 587.04 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methoxypropyl] N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 140675095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).