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

C29H53N11O10 — CID 59053872

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

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 59053872) has the molecular formula C29H53N11O10 and a molecular weight of 715.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 59053872
• Molecular Formula: C29H53N11O10
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.40
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H53N11O10/c1-15(2)11-19(27(48)40-20(28(49)50)12-23(43)44)38-22(42)14-35-25(46)17(7-4-5-9-30)37-21(41)13-36-26(47)18(39-24(45)16(3)31)8-6-10-34-29(32)33/h15-20H,4-14,30-31H2,1-3H3,(H,35,46)(H,36,47)(H,37,41)(H,38,42)(H,39,45)(H,40,48)(H,43,44)(H,49,50)(H4,32,33,34)/t16-,17-,18-,19-,20-/m0/s1
• InChIKey: XJLOFLCGYHUIEV-HVTWWXFQSA-N
• XLogP: -4.71
• TPSA: 365.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 59053872) is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is XJLOFLCGYHUIEV-HVTWWXFQSA-N. The full InChI is InChI=1S/C29H53N11O10/c1-15(2)11-19(27(48)40-20(28(49)50)12-23(43)44)38-22(42)14-35-25(46)17(7-4-5-9-30)37-21(41)13-36-26(47)18(39-24(45)16(3)31)8-6-10-34-29(32)33/h15-20H,4-14,30-31H2,1-3H3,(H,35,46)(H,36,47)(H,37,41)(H,38,42)(H,39,45)(H,40,48)(H,43,44)(H,49,50)(H4,32,33,34)/t16-,17-,18-,19-,20-/m0/s1.

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

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 715.81 g/mol, XLogP of -4.71, 25 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 59053872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).