6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid

C27H40N4O6 — CID 45485819

IUPAC6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C27H40N4O6/c1-17(2)14-20-16-23(32)28-18(3)25(35)30-21(12-8-5-9-13-24(33)34)26(36)31-22(27(37)29-20)15-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20-22H,5,8-9,12-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,35)(H,31,36)(H,33,34)/t18-,20-,21-,22-/m0/s1
InChIKeyCMOKNQDOFXAZIY-QESAQDPVSA-N
MW516.64 g/mol
LogP1.67
Rot. Bonds10

About 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid

6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid (PubChem CID 45485819) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
PubChem CID45485819
Molecular FormulaC27H40N4O6
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC Name6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C27H40N4O6/c1-17(2)14-20-16-23(32)28-18(3)25(35)30-21(12-8-5-9-13-24(33)34)26(36)31-22(27(37)29-20)15-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20-22H,5,8-9,12-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,35)(H,31,36)(H,33,34)/t18-,20-,21-,22-/m0/s1
InChIKeyCMOKNQDOFXAZIY-QESAQDPVSA-N
XLogP1.67
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The IUPAC name of 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid (CID 45485819) is 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid.
What is the SMILES notation for 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The canonical SMILES for 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid is CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The InChIKey is CMOKNQDOFXAZIY-QESAQDPVSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-17(2)14-20-16-23(32)28-18(3)25(35)30-21(12-8-5-9-13-24(33)34)26(36)31-22(27(37)29-20)15-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20-22H,5,8-9,12-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,35)(H,31,36)(H,33,34)/t18-,20-,21-,22-/m0/s1.
What are the key properties of 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid has a molecular weight of 516.64 g/mol, XLogP of 1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid is sourced from PubChem (CID 45485819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).