(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide

C34H38N8O3 — CID 98097710

About (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide

(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide (PubChem CID 98097710) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide
• PubChem CID: 98097710
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide
• SMILES: COc1cc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1
• InChI: InChI=1S/C34H38N8O3/c1-40(2)26-15-13-23(14-16-26)33(34(44)37-25-9-5-4-6-10-25)42(32(43)19-24-21-35-29-12-8-7-11-28(24)29)27-17-18-30(31(20-27)45-3)41-22-36-38-39-41/h7-8,11-18,20-22,25,33,35H,4-6,9-10,19H2,1-3H3,(H,37,44)/t33-/m1/s1
• InChIKey: QFWTXBBWSSOFAO-MGBGTMOVSA-N
• XLogP: 4.98
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide (CID 98097710) is (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide is COc1cc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide?

The InChIKey is QFWTXBBWSSOFAO-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-40(2)26-15-13-23(14-16-26)33(34(44)37-25-9-5-4-6-10-25)42(32(43)19-24-21-35-29-12-8-7-11-28(24)29)27-17-18-30(31(20-27)45-3)41-22-36-38-39-41/h7-8,11-18,20-22,25,33,35H,4-6,9-10,19H2,1-3H3,(H,37,44)/t33-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide?

(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide has a molecular weight of 606.73 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide is sourced from PubChem (CID 98097710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).