methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate

C28H29ClN10O3 — CID 66938483

About methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 66938483) has the molecular formula C28H29ClN10O3 and a molecular weight of 589.06 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 66938483
• Molecular Formula: C28H29ClN10O3
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.21
• IUPAC Name: methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: CCn1cc(CC(NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)c2ncc(-c3ccc(NC(=O)OC)cc3)[nH]2)cn1
• InChI: InChI=1S/C28H29ClN10O3/c1-3-38-16-18(14-32-38)12-23(27-30-15-24(35-27)19-4-8-22(9-5-19)33-28(41)42-2)34-26(40)11-6-20-13-21(29)7-10-25(20)39-17-31-36-37-39/h4-5,7-10,13-17,23H,3,6,11-12H2,1-2H3,(H,30,35)(H,33,41)(H,34,40)
• InChIKey: BGMMPYKULYOVKY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate (CID 66938483) is methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate is CCn1cc(CC(NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)c2ncc(-c3ccc(NC(=O)OC)cc3)[nH]2)cn1.

What is the InChIKey of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is BGMMPYKULYOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN10O3/c1-3-38-16-18(14-32-38)12-23(27-30-15-24(35-27)19-4-8-22(9-5-19)33-28(41)42-2)34-26(40)11-6-20-13-21(29)7-10-25(20)39-17-31-36-37-39/h4-5,7-10,13-17,23H,3,6,11-12H2,1-2H3,(H,30,35)(H,33,41)(H,34,40).

What are the key properties of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate?

methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 589.06 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-(1-ethylpyrazol-4-yl)ethyl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 66938483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).