(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H34N10O4 — CID 98124283

About (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98124283) has the molecular formula C31H34N10O4 and a molecular weight of 610.68 g/mol. Its IUPAC name is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98124283
• Molecular Formula: C31H34N10O4
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.28
• IUPAC Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1
• InChI: InChI=1S/C31H34N10O4/c1-38(2)22-12-10-21(11-13-22)30(31(43)32-18-24-7-6-16-45-24)41(29(42)19-39-26-9-5-4-8-25(26)34-36-39)23-14-15-27(28(17-23)44-3)40-20-33-35-37-40/h4-5,8-15,17,20,24,30H,6-7,16,18-19H2,1-3H3,(H,32,43)/t24-,30-/m0/s1
• InChIKey: LLSNDFSZEGXCSV-NGQVCNFZSA-N
• XLogP: 2.55
• TPSA: 145.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98124283) is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1.

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

The InChIKey is LLSNDFSZEGXCSV-NGQVCNFZSA-N. The full InChI is InChI=1S/C31H34N10O4/c1-38(2)22-12-10-21(11-13-22)30(31(43)32-18-24-7-6-16-45-24)41(29(42)19-39-26-9-5-4-8-25(26)34-36-39)23-14-15-27(28(17-23)44-3)40-20-33-35-37-40/h4-5,8-15,17,20,24,30H,6-7,16,18-19H2,1-3H3,(H,32,43)/t24-,30-/m0/s1.

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

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 610.68 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98124283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).