4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C76H133N17O18 — CID 11513719

About 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 11513719) has the molecular formula C76H133N17O18 and a molecular weight of 1573.00 g/mol. Its IUPAC name is 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• PubChem CID: 11513719
• Molecular Formula: C76H133N17O18
• Molecular Weight: 1573.00 g/mol
• Exact Mass: 1572.00
• IUPAC Name: 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)C(C)CC
• InChI: InChI=1S/C76H133N17O18/c1-11-46(9)62(74(108)86-53(24-15-19-35-79)66(100)82-52(23-14-18-34-78)67(101)88-58(40-45(7)8)71(105)89-56(38-43(3)4)70(104)85-55(31-32-61(96)97)68(102)91-60(42-94)76(110)111)93-75(109)63(47(10)12-2)92-69(103)54(25-16-20-36-80)83-65(99)51(22-13-17-33-77)84-73(107)59(41-48-27-29-49(95)30-28-48)90-72(106)57(39-44(5)6)87-64(98)50-26-21-37-81-50/h27-30,43-47,50-60,62-63,81,94-95H,11-26,31-42,77-80H2,1-10H3,(H,82,100)(H,83,99)(H,84,107)(H,85,104)(H,86,108)(H,87,98)(H,88,101)(H,89,105)(H,90,106)(H,91,102)(H,92,103)(H,93,109)(H,96,97)(H,110,111)
• InChIKey: SACBPCXTLNEHGC-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 580.37 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 57
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.00
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 11513719) is 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)C(C)CC.

What is the InChIKey of 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The InChIKey is SACBPCXTLNEHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H133N17O18/c1-11-46(9)62(74(108)86-53(24-15-19-35-79)66(100)82-52(23-14-18-34-78)67(101)88-58(40-45(7)8)71(105)89-56(38-43(3)4)70(104)85-55(31-32-61(96)97)68(102)91-60(42-94)76(110)111)93-75(109)63(47(10)12-2)92-69(103)54(25-16-20-36-80)83-65(99)51(22-13-17-33-77)84-73(107)59(41-48-27-29-49(95)30-28-48)90-72(106)57(39-44(5)6)87-64(98)50-26-21-37-81-50/h27-30,43-47,50-60,62-63,81,94-95H,11-26,31-42,77-80H2,1-10H3,(H,82,100)(H,83,99)(H,84,107)(H,85,104)(H,86,108)(H,87,98)(H,88,101)(H,89,105)(H,90,106)(H,91,102)(H,92,103)(H,93,109)(H,96,97)(H,110,111).

What are the key properties of 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 1573.00 g/mol, XLogP of -0.81, 57 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 11513719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).