(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H38N8O6 — CID 21120393

About (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 21120393) has the molecular formula C21H38N8O6 and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 21120393
• Molecular Formula: C21H38N8O6
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.29
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H38N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h5,8,12-16,30H,2-4,6-7,9-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12?,13-,14-,15-,16-/m0/s1
• InChIKey: OHGJMPDANPWMKQ-LPAMRVQJSA-N
• XLogP: -3.30
• TPSA: 252.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 21120393) is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is OHGJMPDANPWMKQ-LPAMRVQJSA-N. The full InChI is InChI=1S/C21H38N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h5,8,12-16,30H,2-4,6-7,9-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12?,13-,14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 498.59 g/mol, XLogP of -3.30, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 21120393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).