(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C23H29N3O6 — CID 21056369

IUPAC(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N(CCO)/C(N)=N/c1ccc(O)c(O)c1)O2
InChIInChI=1S/C23H29N3O6/c1-12-13(2)20-16(14(3)19(12)30)7-8-23(4,32-20)21(31)26(9-10-27)22(24)25-15-5-6-17(28)18(29)11-15/h5-6,11,27-30H,7-10H2,1-4H3,(H2,24,25)/t23-/m0/s1
InChIKeyGJSQDYCTGTXZPH-QHCPKHFHSA-N
MW443.50 g/mol
LogP2.28
Rot. Bonds4

About (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 21056369) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID21056369
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N(CCO)/C(N)=N/c1ccc(O)c(O)c1)O2
InChIInChI=1S/C23H29N3O6/c1-12-13(2)20-16(14(3)19(12)30)7-8-23(4,32-20)21(31)26(9-10-27)22(24)25-15-5-6-17(28)18(29)11-15/h5-6,11,27-30H,7-10H2,1-4H3,(H2,24,25)/t23-/m0/s1
InChIKeyGJSQDYCTGTXZPH-QHCPKHFHSA-N
XLogP2.28
TPSA148.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 21056369) is (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N(CCO)/C(N)=N/c1ccc(O)c(O)c1)O2.
What is the InChIKey of (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is GJSQDYCTGTXZPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-12-13(2)20-16(14(3)19(12)30)7-8-23(4,32-20)21(31)26(9-10-27)22(24)25-15-5-6-17(28)18(29)11-15/h5-6,11,27-30H,7-10H2,1-4H3,(H2,24,25)/t23-/m0/s1.
What are the key properties of (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 21056369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).