[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride

C40H58Cl2N6O7 — CID 158497376

About [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride

[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride (PubChem CID 158497376) has the molecular formula C40H58Cl2N6O7 and a molecular weight of 805.85 g/mol. Its IUPAC name is [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride.

Molecular Properties

• Compound Name: [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
• PubChem CID: 158497376
• Molecular Formula: C40H58Cl2N6O7
• Molecular Weight: 805.85 g/mol
• Exact Mass: 804.37
• IUPAC Name: [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
• SMILES: C=CCOc1ccc(C[C@H](CC(C)=O)C(=O)N[C@H](CCCC[NH3+])C(=O)C[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C40H56N6O7.2ClH/c1-4-12-35(39(51)53-27-30-13-7-6-8-14-30)46-37(49)31(15-11-22-44-40(42)43)26-36(48)34(16-9-10-21-41)45-38(50)32(24-28(3)47)25-29-17-19-33(20-18-29)52-23-5-2;;/h4-8,13-14,17-20,31-32,34-35H,1-2,9-12,15-16,21-27,41H2,3H3,(H,45,50)(H,46,49)(H4,42,43,44);2*1H/t31-,32-,34+,35-;;/m0../s1
• InChIKey: JEEGMCXWQVVESM-WFKSQTLOSA-N
• XLogP: -5.19
• TPSA: 221.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The IUPAC name of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride (CID 158497376) is [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride.

What is the SMILES notation for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The canonical SMILES for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride is C=CCOc1ccc(C[C@H](CC(C)=O)C(=O)N[C@H](CCCC[NH3+])C(=O)C[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1.[Cl-].[Cl-].

What is the InChIKey of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The InChIKey is JEEGMCXWQVVESM-WFKSQTLOSA-N. The full InChI is InChI=1S/C40H56N6O7.2ClH/c1-4-12-35(39(51)53-27-30-13-7-6-8-14-30)46-37(49)31(15-11-22-44-40(42)43)26-36(48)34(16-9-10-21-41)45-38(50)32(24-28(3)47)25-29-17-19-33(20-18-29)52-23-5-2;;/h4-8,13-14,17-20,31-32,34-35H,1-2,9-12,15-16,21-27,41H2,3H3,(H,45,50)(H,46,49)(H4,42,43,44);2*1H/t31-,32-,34+,35-;;/m0../s1.

What are the key properties of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride has a molecular weight of 805.85 g/mol, XLogP of -5.19, 27 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]undecyl]-(diaminomethylidene)azanium dichloride is sourced from PubChem (CID 158497376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).