(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C17H27N7O3 — CID 175818781

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 175818781) has the molecular formula C17H27N7O3 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 175818781
• Molecular Formula: C17H27N7O3
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.22
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C17H27N7O3/c18-10-14(25)23-12(7-4-8-22-17(20)21)16(27)24-13(15(19)26)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,18H2,(H2,19,26)(H,23,25)(H,24,27)(H4,20,21,22)/t12-,13-/m0/s1
• InChIKey: SEFPGGATFRNFMX-STQMWFEESA-N
• XLogP: -2.30
• TPSA: 191.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 175818781) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide is NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is SEFPGGATFRNFMX-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N7O3/c18-10-14(25)23-12(7-4-8-22-17(20)21)16(27)24-13(15(19)26)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,18H2,(H2,19,26)(H,23,25)(H,24,27)(H4,20,21,22)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 377.45 g/mol, XLogP of -2.30, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 175818781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).