(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid

C24H30N4O7S — CID 139033486

IUPAC(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
SMILESCN1CCc2c(-c3ccc(S(O)(O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3=NO[C@@H](CCO)C(=O)O
InChIInChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1
InChIKeyPHWIDOUZQOKACD-FQEVSTJZSA-N
MW518.59 g/mol
LogP2.44
Rot. Bonds8

About (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid

(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid (PubChem CID 139033486) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
PubChem CID139033486
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
SMILESCN1CCc2c(-c3ccc(S(O)(O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3=NO[C@@H](CCO)C(=O)O
InChIInChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1
InChIKeyPHWIDOUZQOKACD-FQEVSTJZSA-N
XLogP2.44
TPSA155.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid (CID 139033486) is (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid is CN1CCc2c(-c3ccc(S(O)(O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3=NO[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The InChIKey is PHWIDOUZQOKACD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
(2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid has a molecular weight of 518.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid is sourced from PubChem (CID 139033486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).