(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C32H34ClN7O5 — CID 98097218

About (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98097218) has the molecular formula C32H34ClN7O5 and a molecular weight of 632.12 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98097218
• Molecular Formula: C32H34ClN7O5
• Molecular Weight: 632.12 g/mol
• Exact Mass: 631.23
• IUPAC Name: (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C32H34ClN7O5/c1-38(2)24-11-7-21(8-12-24)30(32(42)34-19-26-4-3-15-43-26)40(25-13-14-27-28(18-25)45-17-16-44-27)29(41)20-39-36-31(35-37-39)22-5-9-23(33)10-6-22/h5-14,18,26,30H,3-4,15-17,19-20H2,1-2H3,(H,34,42)/t26-,30+/m1/s1
• InChIKey: XKZYZKSMHWNESG-VIZCGCQYSA-N
• XLogP: 3.90
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.12
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98097218) is (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is XKZYZKSMHWNESG-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H34ClN7O5/c1-38(2)24-11-7-21(8-12-24)30(32(42)34-19-26-4-3-15-43-26)40(25-13-14-27-28(18-25)45-17-16-44-27)29(41)20-39-36-31(35-37-39)22-5-9-23(33)10-6-22/h5-14,18,26,30H,3-4,15-17,19-20H2,1-2H3,(H,34,42)/t26-,30+/m1/s1.

What are the key properties of (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 632.12 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98097218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).