(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

C28H28N10O3 — CID 98098711

About (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 98098711) has the molecular formula C28H28N10O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• PubChem CID: 98098711
• Molecular Formula: C28H28N10O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• SMILES: Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)ccc1-n1cnnn1
• InChI: InChI=1S/C28H28N10O3/c1-19-15-21(8-9-24(19)37-18-31-33-35-37)38(26(39)17-36-25-7-3-2-6-23(25)32-34-36)27(20-10-12-29-13-11-20)28(40)30-16-22-5-4-14-41-22/h2-3,6-13,15,18,22,27H,4-5,14,16-17H2,1H3,(H,30,40)/t22-,27-/m1/s1
• InChIKey: MFOMKSKWYRGJCZ-AJTFRIOCSA-N
• XLogP: 2.18
• TPSA: 145.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (CID 98098711) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)ccc1-n1cnnn1.

What is the InChIKey of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The InChIKey is MFOMKSKWYRGJCZ-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H28N10O3/c1-19-15-21(8-9-24(19)37-18-31-33-35-37)38(26(39)17-36-25-7-3-2-6-23(25)32-34-36)27(20-10-12-29-13-11-20)28(40)30-16-22-5-4-14-41-22/h2-3,6-13,15,18,22,27H,4-5,14,16-17H2,1H3,(H,30,40)/t22-,27-/m1/s1.

What are the key properties of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 552.60 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 98098711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).