methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate

C24H33N7O4 — CID 118734280

About methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate

methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 118734280) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 118734280
• Molecular Formula: C24H33N7O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.26
• IUPAC Name: methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
• InChI: InChI=1S/C24H33N7O4/c1-35-23(34)20(8-5-13-29-24(27)28)31-21(32)16-10-12-19(18(26)14-16)30-22(33)17(25)11-9-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17,20H,5,8-9,11,13,25-26H2,1H3,(H,30,33)(H,31,32)(H4,27,28,29)/t17-,20-/m0/s1
• InChIKey: RGOOEDGHYNFQAW-PXNSSMCTSA-N
• XLogP: 0.49
• TPSA: 200.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	0.49
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 118734280) is methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1.

What is the InChIKey of methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The InChIKey is RGOOEDGHYNFQAW-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-35-23(34)20(8-5-13-29-24(27)28)31-21(32)16-10-12-19(18(26)14-16)30-22(33)17(25)11-9-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17,20H,5,8-9,11,13,25-26H2,1H3,(H,30,33)(H,31,32)(H4,27,28,29)/t17-,20-/m0/s1.

What are the key properties of methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate?

methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 483.57 g/mol, XLogP of 0.49, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 118734280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).