2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid

C26H32N2O8 — CID 3078769

IUPAC2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C31
InChIInChI=1S/C26H32N2O8/c1-9(2)7-13(25(33)34)27-21(29)17-11-5-6-12(18(17)22(27)30)16-15(11)19-20(16)24(32)28(23(19)31)14(26(35)36)8-10(3)4/h5-6,9-20H,7-8H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyYDNBSEBHAIJMNN-UHFFFAOYSA-N
MW500.55 g/mol
LogP1.25
Rot. Bonds8

About 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid

2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid (PubChem CID 3078769) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid
PubChem CID3078769
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C31
InChIInChI=1S/C26H32N2O8/c1-9(2)7-13(25(33)34)27-21(29)17-11-5-6-12(18(17)22(27)30)16-15(11)19-20(16)24(32)28(23(19)31)14(26(35)36)8-10(3)4/h5-6,9-20H,7-8H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyYDNBSEBHAIJMNN-UHFFFAOYSA-N
XLogP1.25
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid (CID 3078769) is 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C31.
What is the InChIKey of 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid?
The InChIKey is YDNBSEBHAIJMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-9(2)7-13(25(33)34)27-21(29)17-11-5-6-12(18(17)22(27)30)16-15(11)19-20(16)24(32)28(23(19)31)14(26(35)36)8-10(3)4/h5-6,9-20H,7-8H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid?
2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid has a molecular weight of 500.55 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid is sourced from PubChem (CID 3078769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).