(2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H26N6O5 — CID 71661078

About (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71661078) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 71661078
• Molecular Formula: C17H26N6O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.20
• IUPAC Name: (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H](N)CO)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H26N6O5/c18-12(10-24)15(26)23(11-5-2-1-3-6-11)9-14(25)22-13(16(27)28)7-4-8-21-17(19)20/h1-3,5-6,12-13,24H,4,7-10,18H2,(H,22,25)(H,27,28)(H4,19,20,21)/t12-,13+/m1/s1
• InChIKey: KOWREVYAIUCGFS-OLZOCXBDSA-N
• XLogP: -2.04
• TPSA: 197.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	6
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-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 71661078) is (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H](N)CO)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is KOWREVYAIUCGFS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H26N6O5/c18-12(10-24)15(26)23(11-5-2-1-3-6-11)9-14(25)22-13(16(27)28)7-4-8-21-17(19)20/h1-3,5-6,12-13,24H,4,7-10,18H2,(H,22,25)(H,27,28)(H4,19,20,21)/t12-,13+/m1/s1.

What are the key properties of (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 394.43 g/mol, XLogP of -2.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71661078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).