4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C41H47N11O4 — CID 172960137

About 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 172960137) has the molecular formula C41H47N11O4 and a molecular weight of 757.90 g/mol. Its IUPAC name is 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 172960137
• Molecular Formula: C41H47N11O4
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.38
• IUPAC Name: 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(N)=N/N=C(\C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(/C(C)=N/N=C(N)N)cc2)cc1
• InChI: InChI=1S/C41H47N11O4/c1-26(49-51-28(3)42)31-14-18-33(19-15-31)37(53)47-35(24-29-10-6-4-7-11-29)39(55)45-22-23-46-40(56)36(25-30-12-8-5-9-13-30)48-38(54)34-20-16-32(17-21-34)27(2)50-52-41(43)44/h4-21,35-36H,22-25H2,1-3H3,(H2,42,51)(H,45,55)(H,46,56)(H,47,53)(H,48,54)(H4,43,44,52)/b49-26+,50-27+/t35-,36-/m0/s1
• InChIKey: AGVBPPBKTXXIAR-ZLAWYUQYSA-N
• XLogP: 2.40
• TPSA: 243.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	2.40
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-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 172960137) is 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

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

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

What is the InChIKey of 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is AGVBPPBKTXXIAR-ZLAWYUQYSA-N. The full InChI is InChI=1S/C41H47N11O4/c1-26(49-51-28(3)42)31-14-18-33(19-15-31)37(53)47-35(24-29-10-6-4-7-11-29)39(55)45-22-23-46-40(56)36(25-30-12-8-5-9-13-30)48-38(54)34-20-16-32(17-21-34)27(2)50-52-41(43)44/h4-21,35-36H,22-25H2,1-3H3,(H2,42,51)(H,45,55)(H,46,56)(H,47,53)(H,48,54)(H4,43,44,52)/b49-26+,50-27+/t35-,36-/m0/s1.

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

4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 757.90 g/mol, XLogP of 2.40, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 172960137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).