(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid

C22H43N7O6 — CID 175901918

About (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid

(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid (PubChem CID 175901918) has the molecular formula C22H43N7O6 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
• PubChem CID: 175901918
• Molecular Formula: C22H43N7O6
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.33
• IUPAC Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
• SMILES: CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C22H43N7O6/c1-3-4-5-6-7-10-17(31)27-15(9-8-13-26-22(24)25)19(32)29-18(14(2)30)20(33)28-16(11-12-23)21(34)35/h14-16,18,30H,3-13,23H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)(H4,24,25,26)/t14-,15+,16+,18+/m1/s1
• InChIKey: XKOXMEOOVGYSOQ-CVYDXHPNSA-N
• XLogP: -1.33
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid (CID 175901918) is (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid is CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid?

The InChIKey is XKOXMEOOVGYSOQ-CVYDXHPNSA-N. The full InChI is InChI=1S/C22H43N7O6/c1-3-4-5-6-7-10-17(31)27-15(9-8-13-26-22(24)25)19(32)29-18(14(2)30)20(33)28-16(11-12-23)21(34)35/h14-16,18,30H,3-13,23H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)(H4,24,25,26)/t14-,15+,16+,18+/m1/s1.

What are the key properties of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid?

(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid has a molecular weight of 501.63 g/mol, XLogP of -1.33, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid is sourced from PubChem (CID 175901918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).