(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C18H28N6O5 — CID 175717157

About (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175717157) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175717157
• Molecular Formula: C18H28N6O5
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.21
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H28N6O5/c19-12(7-4-8-22-18(20)21)15(26)24-14(10-25)16(27)23-13(17(28)29)9-11-5-2-1-3-6-11/h1-3,5-6,12-14,25H,4,7-10,19H2,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t12-,13+,14-/m1/s1
• InChIKey: JPAWCMXVNZPJLO-HZSPNIEDSA-N
• XLogP: -2.34
• TPSA: 206.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	7
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)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 175717157) is (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is NC(N)=NCCC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JPAWCMXVNZPJLO-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H28N6O5/c19-12(7-4-8-22-18(20)21)15(26)24-14(10-25)16(27)23-13(17(28)29)9-11-5-2-1-3-6-11/h1-3,5-6,12-14,25H,4,7-10,19H2,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t12-,13+,14-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 408.46 g/mol, XLogP of -2.34, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175717157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).