(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid

C22H41N9O8 — CID 86291129

About (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 86291129) has the molecular formula C22H41N9O8 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 86291129
• Molecular Formula: C22H41N9O8
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.31
• IUPAC Name: (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: NCCC[C@H](N)C(=O)NCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H41N9O8/c23-8-3-5-13(24)19(36)27-9-2-1-7-16(32)30-14(6-4-10-28-22(25)26)20(37)29-12-17(33)31-15(21(38)39)11-18(34)35/h13-15H,1-12,23-24H2,(H,27,36)(H,29,37)(H,30,32)(H,31,33)(H,34,35)(H,38,39)(H4,25,26,28)/t13-,14-,15-/m0/s1
• InChIKey: JSUKLEBWFYHQTJ-KKUMJFAQSA-N
• XLogP: -3.96
• TPSA: 307.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid (CID 86291129) is (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid is NCCC[C@H](N)C(=O)NCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is JSUKLEBWFYHQTJ-KKUMJFAQSA-N. The full InChI is InChI=1S/C22H41N9O8/c23-8-3-5-13(24)19(36)27-9-2-1-7-16(32)30-14(6-4-10-28-22(25)26)20(37)29-12-17(33)31-15(21(38)39)11-18(34)35/h13-15H,1-12,23-24H2,(H,27,36)(H,29,37)(H,30,32)(H,31,33)(H,34,35)(H,38,39)(H4,25,26,28)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 559.63 g/mol, XLogP of -3.96, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoylamino]pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 86291129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).