(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide

C25H41N7O4 — CID 177240626

About (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide

(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide (PubChem CID 177240626) has the molecular formula C25H41N7O4 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide
• PubChem CID: 177240626
• Molecular Formula: C25H41N7O4
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.32
• IUPAC Name: (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide
• SMILES: CNCCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)CCC(C)=O
• InChI: InChI=1S/C25H41N7O4/c1-18(33)12-13-22(34)30-20(11-8-14-29-25(26)32(3)4)24(36)31-21(23(35)28-16-15-27-2)17-19-9-6-5-7-10-19/h5-7,9-10,20-21,27H,8,11-17H2,1-4H3,(H2,26,29)(H,28,35)(H,30,34)(H,31,36)/t20-,21?/m0/s1
• InChIKey: DNWXQVSOUHUHDK-BGERDNNASA-N
• XLogP: -0.44
• TPSA: 158.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide?

The IUPAC name of (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide (CID 177240626) is (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide.

What is the SMILES notation for (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide?

The canonical SMILES for (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide is CNCCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)CCC(C)=O.

What is the InChIKey of (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide?

The InChIKey is DNWXQVSOUHUHDK-BGERDNNASA-N. The full InChI is InChI=1S/C25H41N7O4/c1-18(33)12-13-22(34)30-20(11-8-14-29-25(26)32(3)4)24(36)31-21(23(35)28-16-15-27-2)17-19-9-6-5-7-10-19/h5-7,9-10,20-21,27H,8,11-17H2,1-4H3,(H2,26,29)(H,28,35)(H,30,34)(H,31,36)/t20-,21?/m0/s1.

What are the key properties of (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide?

(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide has a molecular weight of 503.65 g/mol, XLogP of -0.44, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide is sourced from PubChem (CID 177240626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).