6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C37H59N9O12 — CID 22506517

About 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 22506517) has the molecular formula C37H59N9O12 and a molecular weight of 821.93 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 22506517
• Molecular Formula: C37H59N9O12
• Molecular Weight: 821.93 g/mol
• Exact Mass: 821.43
• IUPAC Name: 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: CC(O)C(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C37H59N9O12/c1-21(47)31(40)35(55)41-20-29(49)42-24(14-15-30(50)51)32(52)43-25(7-2-4-16-38)36(56)46-18-6-9-28(46)34(54)45-27(19-22-10-12-23(48)13-11-22)33(53)44-26(37(57)58)8-3-5-17-39/h10-13,21,24-28,31,47-48H,2-9,14-20,38-40H2,1H3,(H,41,55)(H,42,49)(H,43,52)(H,44,53)(H,45,54)(H,50,51)(H,57,58)
• InChIKey: DUCXIRPANFJYEP-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 358.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.93
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 22506517) is 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is CC(O)C(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is DUCXIRPANFJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N9O12/c1-21(47)31(40)35(55)41-20-29(49)42-24(14-15-30(50)51)32(52)43-25(7-2-4-16-38)36(56)46-18-6-9-28(46)34(54)45-27(19-22-10-12-23(48)13-11-22)33(53)44-26(37(57)58)8-3-5-17-39/h10-13,21,24-28,31,47-48H,2-9,14-20,38-40H2,1H3,(H,41,55)(H,42,49)(H,43,52)(H,44,53)(H,45,54)(H,50,51)(H,57,58).

What are the key properties of 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 821.93 g/mol, XLogP of -3.10, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 22506517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).