(2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid

C41H63NO6 — CID 10818150

About (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid

(2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid (PubChem CID 10818150) has the molecular formula C41H63NO6 and a molecular weight of 665.96 g/mol. Its IUPAC name is (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid
• PubChem CID: 10818150
• Molecular Formula: C41H63NO6
• Molecular Weight: 665.96 g/mol
• Exact Mass: 665.47
• IUPAC Name: (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid
• SMILES: Cc1c(C)c2c(c(CN(Cc3ccccc3)[C@@H](CCC(=O)O)C(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C41H63NO6/c1-28(2)14-11-15-29(3)16-12-17-30(4)18-13-24-41(7)25-23-34-35(38(45)31(5)32(6)39(34)48-41)27-42(26-33-19-9-8-10-20-33)36(40(46)47)21-22-37(43)44/h8-10,19-20,28-30,36,45H,11-18,21-27H2,1-7H3,(H,43,44)(H,46,47)/t29?,30?,36-,41?/m0/s1
• InChIKey: MMBBFYMPMDCKHB-RKSRHCGTSA-N
• XLogP: 9.85
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.96
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid (CID 10818150) is (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid is Cc1c(C)c2c(c(CN(Cc3ccccc3)[C@@H](CCC(=O)O)C(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid?

The InChIKey is MMBBFYMPMDCKHB-RKSRHCGTSA-N. The full InChI is InChI=1S/C41H63NO6/c1-28(2)14-11-15-29(3)16-12-17-30(4)18-13-24-41(7)25-23-34-35(38(45)31(5)32(6)39(34)48-41)27-42(26-33-19-9-8-10-20-33)36(40(46)47)21-22-37(43)44/h8-10,19-20,28-30,36,45H,11-18,21-27H2,1-7H3,(H,43,44)(H,46,47)/t29?,30?,36-,41?/m0/s1.

What are the key properties of (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid?

(2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid has a molecular weight of 665.96 g/mol, XLogP of 9.85, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methyl]amino]pentanedioic acid is sourced from PubChem (CID 10818150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).