(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid

C22H43N9O6 — CID 175724425

About (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 175724425) has the molecular formula C22H43N9O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 175724425
• Molecular Formula: C22H43N9O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.33
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C22H43N9O6/c1-13(2)10-16(20(35)29-12-17(32)30-15(21(36)37)7-3-4-8-23)31-18(33)11-28-19(34)14(24)6-5-9-27-22(25)26/h13-16H,3-12,23-24H2,1-2H3,(H,28,34)(H,29,35)(H,30,32)(H,31,33)(H,36,37)(H4,25,26,27)/t14-,15-,16-/m0/s1
• InChIKey: BONDGWWXZGAMKU-JYJNAYRXSA-N
• XLogP: -3.17
• TPSA: 270.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	9
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid (CID 175724425) is (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is BONDGWWXZGAMKU-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H43N9O6/c1-13(2)10-16(20(35)29-12-17(32)30-15(21(36)37)7-3-4-8-23)31-18(33)11-28-19(34)14(24)6-5-9-27-22(25)26/h13-16H,3-12,23-24H2,1-2H3,(H,28,34)(H,29,35)(H,30,32)(H,31,33)(H,36,37)(H4,25,26,27)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 529.64 g/mol, XLogP of -3.17, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 175724425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).