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

C38H45N9O5 — CID 122483968

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

[4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122483968) has the molecular formula C38H45N9O5 and a molecular weight of 707.84 g/mol. Its IUPAC name is [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 122483968
• Molecular Formula: C38H45N9O5
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.35
• IUPAC Name: [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• SMILES: O=C(O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)c2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C38H45N9O5/c48-35(39-17-20-47-18-1-2-19-47)31-8-4-7-30(23-31)29-6-3-5-26(21-29)22-33(42-36(49)28-11-9-25(10-12-28)24-40-38(51)52)37(50)41-32-15-13-27(14-16-32)34-43-45-46-44-34/h3-8,13-16,21,23,25,28,33,40H,1-2,9-12,17-20,22,24H2,(H,39,48)(H,41,50)(H,42,49)(H,51,52)(H,43,44,45,46)/t25?,28?,33-/m0/s1
• InChIKey: KSBZTQQGFLYVGW-FKCJJQJTSA-N
• XLogP: 4.10
• TPSA: 194.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122483968) is [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

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

The canonical SMILES for [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is O=C(O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)c2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.

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

The InChIKey is KSBZTQQGFLYVGW-FKCJJQJTSA-N. The full InChI is InChI=1S/C38H45N9O5/c48-35(39-17-20-47-18-1-2-19-47)31-8-4-7-30(23-31)29-6-3-5-26(21-29)22-33(42-36(49)28-11-9-25(10-12-28)24-40-38(51)52)37(50)41-32-15-13-27(14-16-32)34-43-45-46-44-34/h3-8,13-16,21,23,25,28,33,40H,1-2,9-12,17-20,22,24H2,(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)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

[4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 707.84 g/mol, XLogP of 4.10, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122483968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).