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

C37H46N4O6 — CID 44598288

IUPAC6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C37H46N4O6/c1-24(2)20-28-23-33(42)39-31(21-25-12-5-3-6-13-25)37(47)40-30(18-7-4-8-19-34(43)44)35(45)41-32(36(46)38-28)22-27-16-11-15-26-14-9-10-17-29(26)27/h3,5-6,9-17,24,28,30-32H,4,7-8,18-23H2,1-2H3,(H,38,46)(H,39,42)(H,40,47)(H,41,45)(H,43,44)/t28-,30-,31-,32-/m0/s1
InChIKeyWEUKJQCIVIFTNN-MCEBTLFFSA-N
MW642.80 g/mol
LogP4.05
Rot. Bonds12

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

6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid (PubChem CID 44598288) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
PubChem CID44598288
Molecular FormulaC37H46N4O6
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC Name6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C37H46N4O6/c1-24(2)20-28-23-33(42)39-31(21-25-12-5-3-6-13-25)37(47)40-30(18-7-4-8-19-34(43)44)35(45)41-32(36(46)38-28)22-27-16-11-15-26-14-9-10-17-29(26)27/h3,5-6,9-17,24,28,30-32H,4,7-8,18-23H2,1-2H3,(H,38,46)(H,39,42)(H,40,47)(H,41,45)(H,43,44)/t28-,30-,31-,32-/m0/s1
InChIKeyWEUKJQCIVIFTNN-MCEBTLFFSA-N
XLogP4.05
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 54.05
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)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The IUPAC name of 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid (CID 44598288) is 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-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)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The canonical SMILES for 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-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](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1.
What is the InChIKey of 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
The InChIKey is WEUKJQCIVIFTNN-MCEBTLFFSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-24(2)20-28-23-33(42)39-31(21-25-12-5-3-6-13-25)37(47)40-30(18-7-4-8-19-34(43)44)35(45)41-32(36(46)38-28)22-27-16-11-15-26-14-9-10-17-29(26)27/h3,5-6,9-17,24,28,30-32H,4,7-8,18-23H2,1-2H3,(H,38,46)(H,39,42)(H,40,47)(H,41,45)(H,43,44)/t28-,30-,31-,32-/m0/s1.
What are the key properties of 6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid?
6-[(2S,5S,8S,11S)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid has a molecular weight of 642.80 g/mol, XLogP of 4.05, 12 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)-2-benzyl-11-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid is sourced from PubChem (CID 44598288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).