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

C29H29N9O3 — CID 98098022

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

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 98098022) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• PubChem CID: 98098022
• Molecular Formula: C29H29N9O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• SMILES: Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)ccc1-n1cnnn1
• InChI: InChI=1S/C29H29N9O3/c1-20-16-22(13-14-25(20)37-19-31-33-35-37)38(27(39)18-36-26-12-6-5-11-24(26)32-34-36)28(21-8-3-2-4-9-21)29(40)30-17-23-10-7-15-41-23/h2-6,8-9,11-14,16,19,23,28H,7,10,15,17-18H2,1H3,(H,30,40)/t23-,28+/m0/s1
• InChIKey: RITSVPRLOJZBMM-NEKDWFFYSA-N
• XLogP: 2.79
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 98098022) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)ccc1-n1cnnn1.

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

The InChIKey is RITSVPRLOJZBMM-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-20-16-22(13-14-25(20)37-19-31-33-35-37)38(27(39)18-36-26-12-6-5-11-24(26)32-34-36)28(21-8-3-2-4-9-21)29(40)30-17-23-10-7-15-41-23/h2-6,8-9,11-14,16,19,23,28H,7,10,15,17-18H2,1H3,(H,30,40)/t23-,28+/m0/s1.

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

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 551.61 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 98098022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).