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

C40H46N12O4 — CID 90940256

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

4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 90940256) has the molecular formula C40H46N12O4 and a molecular weight of 758.89 g/mol. Its IUPAC name is 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 90940256
• Molecular Formula: C40H46N12O4
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.38
• IUPAC Name: 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(=NN=C(N)N)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(C)=NN=C(N)N)cc2)cc1
• InChI: InChI=1S/C40H46N12O4/c1-25(49-51-39(41)42)29-13-17-31(18-14-29)35(53)47-33(23-27-9-5-3-6-10-27)37(55)45-21-22-46-38(56)34(24-28-11-7-4-8-12-28)48-36(54)32-19-15-30(16-20-32)26(2)50-52-40(43)44/h3-20,33-34H,21-24H2,1-2H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)(H4,41,42,51)(H4,43,44,52)/t33-,34-/m0/s1
• InChIKey: YTWLCEWQOQSNDV-HEVIKAOCSA-N
• XLogP: 1.30
• TPSA: 269.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	8
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-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 90940256) is 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

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

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

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

The InChIKey is YTWLCEWQOQSNDV-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H46N12O4/c1-25(49-51-39(41)42)29-13-17-31(18-14-29)35(53)47-33(23-27-9-5-3-6-10-27)37(55)45-21-22-46-38(56)34(24-28-11-7-4-8-12-28)48-36(54)32-19-15-30(16-20-32)26(2)50-52-40(43)44/h3-20,33-34H,21-24H2,1-2H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)(H4,41,42,51)(H4,43,44,52)/t33-,34-/m0/s1.

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

4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 758.89 g/mol, XLogP of 1.30, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 90940256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).