(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium

C23H29N4O4+ — CID 142196030

IUPAC(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium
SMILESCCC(O)/C(N)=[NH+]/C(=O)[C@@H]1CC(=NOC)CN1C(=O)c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-3-20(28)21(24)25-22(29)19-13-18(26-31-2)14-27(19)23(30)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-7,9-12,15,19-20,28H,3,8,13-14H2,1-2H3,(H2,24,25,29)/p+1/t15?,19-,20?/m0/s1
InChIKeyNBCKDANOMPTHEM-YHDJDMAPSA-O
MW425.51 g/mol
LogP0.24
Rot. Bonds6

About (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium

(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium (PubChem CID 142196030) has the molecular formula C23H29N4O4+ and a molecular weight of 425.51 g/mol. Its IUPAC name is (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium.

Molecular Properties

Compound Name(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium
PubChem CID142196030
Molecular FormulaC23H29N4O4+
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium
SMILESCCC(O)/C(N)=[NH+]/C(=O)[C@@H]1CC(=NOC)CN1C(=O)c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-3-20(28)21(24)25-22(29)19-13-18(26-31-2)14-27(19)23(30)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-7,9-12,15,19-20,28H,3,8,13-14H2,1-2H3,(H2,24,25,29)/p+1/t15?,19-,20?/m0/s1
InChIKeyNBCKDANOMPTHEM-YHDJDMAPSA-O
XLogP0.24
TPSA119.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1-amino-2-hydroxybutylidene)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 142196031
4-cyclohexa-2,4-dien-1-ylbenzamide
CID 154350232
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668
(4E)-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 22223601
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
CID 178181198
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725579
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium?
The IUPAC name of (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium (CID 142196030) is (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium.
What is the SMILES notation for (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium?
The canonical SMILES for (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium is CCC(O)/C(N)=[NH+]/C(=O)[C@@H]1CC(=NOC)CN1C(=O)c1ccc(C2C=CC=CC2)cc1.
What is the InChIKey of (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium?
The InChIKey is NBCKDANOMPTHEM-YHDJDMAPSA-O. The full InChI is InChI=1S/C23H28N4O4/c1-3-20(28)21(24)25-22(29)19-13-18(26-31-2)14-27(19)23(30)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-7,9-12,15,19-20,28H,3,8,13-14H2,1-2H3,(H2,24,25,29)/p+1/t15?,19-,20?/m0/s1.
What are the key properties of (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium?
(1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium has a molecular weight of 425.51 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-hydroxybutylidene)-[(2S)-1-(4-cyclohexa-2,4-dien-1-ylbenzoyl)-4-methoxyiminopyrrolidine-2-carbonyl]azanium is sourced from PubChem (CID 142196030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).