4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide

C43H51N11O4 — CID 91128140

About 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide

4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 91128140) has the molecular formula C43H51N11O4 and a molecular weight of 785.95 g/mol. Its IUPAC name is 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 91128140
• Molecular Formula: C43H51N11O4
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.41
• IUPAC Name: 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC(N)=N/N=C(/C)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(/C(=N\N=C(N)N)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C43H51N11O4/c1-27(2)25-36(49-39(55)34-19-15-31(16-20-34)28(3)51-52-29(4)44)41(57)47-23-24-48-42(58)37(26-30-11-7-5-8-12-30)50-40(56)35-21-17-33(18-22-35)38(53-54-43(45)46)32-13-9-6-10-14-32/h5-22,27,36-37H,23-26H2,1-4H3,(H2,44,52)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H4,45,46,54)/b51-28-,53-38-/t36-,37-/m0/s1
• InChIKey: PIOHWQAOCVIVPB-CZGVHIIUSA-N
• XLogP: 3.23
• TPSA: 243.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 91128140) is 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(N)=N/N=C(/C)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(/C(=N\N=C(N)N)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is PIOHWQAOCVIVPB-CZGVHIIUSA-N. The full InChI is InChI=1S/C43H51N11O4/c1-27(2)25-36(49-39(55)34-19-15-31(16-20-34)28(3)51-52-29(4)44)41(57)47-23-24-48-42(58)37(26-30-11-7-5-8-12-30)50-40(56)35-21-17-33(18-22-35)38(53-54-43(45)46)32-13-9-6-10-14-32/h5-22,27,36-37H,23-26H2,1-4H3,(H2,44,52)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H4,45,46,54)/b51-28-,53-38-/t36-,37-/m0/s1.

What are the key properties of 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide?

4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 785.95 g/mol, XLogP of 3.23, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 91128140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).