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

C40H49N9O7 — CID 122528457

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

[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122528457) has the molecular formula C40H49N9O7 and a molecular weight of 767.89 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 122528457
• Molecular Formula: C40H49N9O7
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.38
• IUPAC Name: [4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• SMILES: Cc1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
• InChI: InChI=1S/C40H49N9O7/c1-24-21-30(35(50)41-19-20-42-39(55)56-40(2,3)4)15-18-32(24)27-9-5-25(6-10-27)22-33(45-36(51)29-11-7-26(8-12-29)23-43-38(53)54)37(52)44-31-16-13-28(14-17-31)34-46-48-49-47-34/h5-6,9-10,13-18,21,26,29,33,43H,7-8,11-12,19-20,22-23H2,1-4H3,(H,41,50)(H,42,55)(H,44,52)(H,45,51)(H,53,54)(H,46,47,48,49)/t26?,29?,33-/m0/s1
• InChIKey: KJWBMZACIYLQBG-DPYZWJLRSA-N
• XLogP: 4.84
• TPSA: 229.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122528457) is [4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.

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

The InChIKey is KJWBMZACIYLQBG-DPYZWJLRSA-N. The full InChI is InChI=1S/C40H49N9O7/c1-24-21-30(35(50)41-19-20-42-39(55)56-40(2,3)4)15-18-32(24)27-9-5-25(6-10-27)22-33(45-36(51)29-11-7-26(8-12-29)23-43-38(53)54)37(52)44-31-16-13-28(14-17-31)34-46-48-49-47-34/h5-6,9-10,13-18,21,26,29,33,43H,7-8,11-12,19-20,22-23H2,1-4H3,(H,41,50)(H,42,55)(H,44,52)(H,45,51)(H,53,54)(H,46,47,48,49)/t26?,29?,33-/m0/s1.

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

[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 767.89 g/mol, XLogP of 4.84, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122528457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).