(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C30H53N11O11 — CID 52934188

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 52934188) has the molecular formula C30H53N11O11 and a molecular weight of 743.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 52934188
• Molecular Formula: C30H53N11O11
• Molecular Weight: 743.82 g/mol
• Exact Mass: 743.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C30H53N11O11/c1-13(2)9-17(27(49)41-23(14(3)4)28(50)40-19(29(51)52)11-22(44)45)38-21(43)12-36-26(48)18(10-20(32)42)39-24(46)15(5)37-25(47)16(31)7-6-8-35-30(33)34/h13-19,23H,6-12,31H2,1-5H3,(H2,32,42)(H,36,48)(H,37,47)(H,38,43)(H,39,46)(H,40,50)(H,41,49)(H,44,45)(H,51,52)(H4,33,34,35)/t15-,16-,17-,18-,19-,23-/m0/s1
• InChIKey: USMVHYLCLCIYFI-JOICOZTFSA-N
• XLogP: -4.94
• TPSA: 382.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.82
LogP ≤ 5	-4.94
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-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 52934188) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The InChIKey is USMVHYLCLCIYFI-JOICOZTFSA-N. The full InChI is InChI=1S/C30H53N11O11/c1-13(2)9-17(27(49)41-23(14(3)4)28(50)40-19(29(51)52)11-22(44)45)38-21(43)12-36-26(48)18(10-20(32)42)39-24(46)15(5)37-25(47)16(31)7-6-8-35-30(33)34/h13-19,23H,6-12,31H2,1-5H3,(H2,32,42)(H,36,48)(H,37,47)(H,38,43)(H,39,46)(H,40,50)(H,41,49)(H,44,45)(H,51,52)(H4,33,34,35)/t15-,16-,17-,18-,19-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 743.82 g/mol, XLogP of -4.94, 24 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 52934188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).