2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

C42H40N2O8 — CID 58035816

IUPAC2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIInChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?/m1/s1
InChIKeyRAYNZUHYMMLQQA-MIHMCVIASA-N
MW700.79 g/mol
LogP7.58
Rot. Bonds9

About 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (PubChem CID 58035816) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
PubChem CID58035816
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIInChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?/m1/s1
InChIKeyRAYNZUHYMMLQQA-MIHMCVIASA-N
XLogP7.58
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 57.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (CID 58035816) is 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O.
What is the InChIKey of 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The InChIKey is RAYNZUHYMMLQQA-MIHMCVIASA-N. The full InChI is InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?/m1/s1.
What are the key properties of 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide has a molecular weight of 700.79 g/mol, XLogP of 7.58, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 58035816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).