(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C36H61N8O12P — CID 10079178

About (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 10079178) has the molecular formula C36H61N8O12P and a molecular weight of 828.90 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 10079178
• Molecular Formula: C36H61N8O12P
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.41
• IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C36H61N8O12P/c1-21(2)19-28(42-34(49)29(43-31(46)25-11-8-18-39-25)20-23-12-14-24(15-13-23)56-57(53,54)55)33(48)40-26(9-4-6-16-37)32(47)44-30(22(3)45)35(50)41-27(36(51)52)10-5-7-17-38/h12-15,21-22,25-30,39,45H,4-11,16-20,37-38H2,1-3H3,(H,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,47)(H,51,52)(H2,53,54,55)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
• InChIKey: JYBBBBGACUMKKU-CSJNAZMVSA-N
• XLogP: -1.35
• TPSA: 333.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.90
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 10079178) is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is JYBBBBGACUMKKU-CSJNAZMVSA-N. The full InChI is InChI=1S/C36H61N8O12P/c1-21(2)19-28(42-34(49)29(43-31(46)25-11-8-18-39-25)20-23-12-14-24(15-13-23)56-57(53,54)55)33(48)40-26(9-4-6-16-37)32(47)44-30(22(3)45)35(50)41-27(36(51)52)10-5-7-17-38/h12-15,21-22,25-30,39,45H,4-11,16-20,37-38H2,1-3H3,(H,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,47)(H,51,52)(H2,53,54,55)/t22-,25+,26+,27+,28+,29+,30+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 828.90 g/mol, XLogP of -1.35, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 10079178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).