(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid

C42H52N2O10 — CID 135860647

About (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid

(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid (PubChem CID 135860647) has the molecular formula C42H52N2O10 and a molecular weight of 744.88 g/mol. Its IUPAC name is (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid
• PubChem CID: 135860647
• Molecular Formula: C42H52N2O10
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.36
• IUPAC Name: (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)O)[C@@H](C)CC)c4c3O)c(O)c12)C(=O)O
• InChI: InChI=1S/C42H52N2O10/c1-11-19(7)33(41(51)52)43-15-25-31-23(27(17(3)4)39(49)35(25)45)13-21(9)29(37(31)47)30-22(10)14-24-28(18(5)6)40(50)36(46)26(32(24)38(30)48)16-44-34(42(53)54)20(8)12-2/h13-20,33-34,45-50H,11-12H2,1-10H3,(H,51,52)(H,53,54)/b43-15+,44-16+/t19-,20-,33-,34-/m0/s1
• InChIKey: LIVKSZMIRBQMRB-PJMLLARTSA-N
• XLogP: 8.59
• TPSA: 220.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid (CID 135860647) is (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)O)[C@@H](C)CC)c4c3O)c(O)c12)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid?

The InChIKey is LIVKSZMIRBQMRB-PJMLLARTSA-N. The full InChI is InChI=1S/C42H52N2O10/c1-11-19(7)33(41(51)52)43-15-25-31-23(27(17(3)4)39(49)35(25)45)13-21(9)29(37(31)47)30-22(10)14-24-28(18(5)6)40(50)36(46)26(32(24)38(30)48)16-44-34(42(53)54)20(8)12-2/h13-20,33-34,45-50H,11-12H2,1-10H3,(H,51,52)(H,53,54)/b43-15+,44-16+/t19-,20-,33-,34-/m0/s1.

What are the key properties of (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid?

(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 744.88 g/mol, XLogP of 8.59, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 135860647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).