(2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone

C41H57N7O6 — CID 158150306

About (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone

(2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone (PubChem CID 158150306) has the molecular formula C41H57N7O6 and a molecular weight of 743.95 g/mol. Its IUPAC name is (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone.

Molecular Properties

• Compound Name: (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone
• PubChem CID: 158150306
• Molecular Formula: C41H57N7O6
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.44
• IUPAC Name: (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone
• SMILES: CC(=O)c1ccccc1C.CNCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
• InChI: InChI=1S/C32H47N7O5.C9H10O/c1-19-12-24(40)13-20(2)25(19)17-26(33)28(41)15-22(10-7-11-38-32(35)36)31(44)39-27(14-21-8-5-4-6-9-21)29(42)16-23(18-37-3)30(34)43;1-7-5-3-4-6-9(7)8(2)10/h4-6,8-9,12-13,22-23,26-27,37,40H,7,10-11,14-18,33H2,1-3H3,(H2,34,43)(H,39,44)(H4,35,36,38);3-6H,1-2H3/t22-,23?,26-,27-;/m0./s1
• InChIKey: FVAGTCNHGSCHQQ-MFQAPPAFSA-N
• XLogP: 2.71
• TPSA: 246.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone?

The IUPAC name of (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone (CID 158150306) is (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone.

What is the SMILES notation for (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone?

The canonical SMILES for (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone is CC(=O)c1ccccc1C.CNCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O.

What is the InChIKey of (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone?

The InChIKey is FVAGTCNHGSCHQQ-MFQAPPAFSA-N. The full InChI is InChI=1S/C32H47N7O5.C9H10O/c1-19-12-24(40)13-20(2)25(19)17-26(33)28(41)15-22(10-7-11-38-32(35)36)31(44)39-27(14-21-8-5-4-6-9-21)29(42)16-23(18-37-3)30(34)43;1-7-5-3-4-6-9(7)8(2)10/h4-6,8-9,12-13,22-23,26-27,37,40H,7,10-11,14-18,33H2,1-3H3,(H2,34,43)(H,39,44)(H4,35,36,38);3-6H,1-2H3/t22-,23?,26-,27-;/m0./s1.

What are the key properties of (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone?

(2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone has a molecular weight of 743.95 g/mol, XLogP of 2.71, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone is sourced from PubChem (CID 158150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).