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

C17H26N6O3S — CID 46882491

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

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide (PubChem CID 46882491) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
• PubChem CID: 46882491
• Molecular Formula: C17H26N6O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.18
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CS
• InChI: InChI=1S/C17H26N6O3S/c18-15(25)13(9-11-5-2-1-3-6-11)23-16(26)12(22-14(24)10-27)7-4-8-21-17(19)20/h1-3,5-6,12-13,27H,4,7-10H2,(H2,18,25)(H,22,24)(H,23,26)(H4,19,20,21)/t12-,13-/m0/s1
• InChIKey: ZZSJCRUAQOHMRI-STQMWFEESA-N
• XLogP: -1.33
• TPSA: 165.69 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	394.50
LogP ≤ 5	-1.33
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide (CID 46882491) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide.

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

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

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

The InChIKey is ZZSJCRUAQOHMRI-STQMWFEESA-N. The full InChI is InChI=1S/C17H26N6O3S/c18-15(25)13(9-11-5-2-1-3-6-11)23-16(26)12(22-14(24)10-27)7-4-8-21-17(19)20/h1-3,5-6,12-13,27H,4,7-10H2,(H2,18,25)(H,22,24)(H,23,26)(H4,19,20,21)/t12-,13-/m0/s1.

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

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide has a molecular weight of 394.50 g/mol, XLogP of -1.33, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide is sourced from PubChem (CID 46882491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).