[4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C38H47N9O5 — CID 122483910

About [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122483910) has the molecular formula C38H47N9O5 and a molecular weight of 709.85 g/mol. Its IUPAC name is [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 122483910
• Molecular Formula: C38H47N9O5
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.37
• IUPAC Name: [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• SMILES: CCN(CC)CCNC(=O)c1cccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
• InChI: InChI=1S/C38H47N9O5/c1-3-47(4-2)20-19-39-35(48)31-10-6-9-30(23-31)29-8-5-7-26(21-29)22-33(42-36(49)28-13-11-25(12-14-28)24-40-38(51)52)37(50)41-32-17-15-27(16-18-32)34-43-45-46-44-34/h5-10,15-18,21,23,25,28,33,40H,3-4,11-14,19-20,22,24H2,1-2H3,(H,39,48)(H,41,50)(H,42,49)(H,51,52)(H,43,44,45,46)/t25?,28?,33-/m0/s1
• InChIKey: UWDAOQKKULSDAO-FKCJJQJTSA-N
• XLogP: 4.35
• TPSA: 194.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122483910) is [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is CCN(CC)CCNC(=O)c1cccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1.

What is the InChIKey of [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The InChIKey is UWDAOQKKULSDAO-FKCJJQJTSA-N. The full InChI is InChI=1S/C38H47N9O5/c1-3-47(4-2)20-19-39-35(48)31-10-6-9-30(23-31)29-8-5-7-26(21-29)22-33(42-36(49)28-13-11-25(12-14-28)24-40-38(51)52)37(50)41-32-17-15-27(16-18-32)34-43-45-46-44-34/h5-10,15-18,21,23,25,28,33,40H,3-4,11-14,19-20,22,24H2,1-2H3,(H,39,48)(H,41,50)(H,42,49)(H,51,52)(H,43,44,45,46)/t25?,28?,33-/m0/s1.

What are the key properties of [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

[4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 709.85 g/mol, XLogP of 4.35, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122483910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).