(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid

C20H21N7O6 — CID 59901749

IUPAC(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid
SMILESNC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)C1CCc2ncc(NC(=O)c3ccccc3)c(=O)n21
InChIInChI=1S/C20H21N7O6/c21-20(33)26-23-9-12(8-16(28)29)24-18(31)14-6-7-15-22-10-13(19(32)27(14)15)25-17(30)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2,(H,24,31)(H,25,30)(H,28,29)(H3,21,26,33)/b23-9+/t12-,14?/m0/s1
InChIKeyMHNCBKUVDDIMQT-DRUYDFGNSA-N
MW455.43 g/mol
LogP-0.40
Rot. Bonds8

About (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid

(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid (PubChem CID 59901749) has the molecular formula C20H21N7O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid.

Molecular Properties

Compound Name(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid
PubChem CID59901749
Molecular FormulaC20H21N7O6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid
SMILESNC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)C1CCc2ncc(NC(=O)c3ccccc3)c(=O)n21
InChIInChI=1S/C20H21N7O6/c21-20(33)26-23-9-12(8-16(28)29)24-18(31)14-6-7-15-22-10-13(19(32)27(14)15)25-17(30)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2,(H,24,31)(H,25,30)(H,28,29)(H3,21,26,33)/b23-9+/t12-,14?/m0/s1
InChIKeyMHNCBKUVDDIMQT-DRUYDFGNSA-N
XLogP-0.40
TPSA197.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid?
The IUPAC name of (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid (CID 59901749) is (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid.
What is the SMILES notation for (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid?
The canonical SMILES for (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid is NC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)C1CCc2ncc(NC(=O)c3ccccc3)c(=O)n21.
What is the InChIKey of (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid?
The InChIKey is MHNCBKUVDDIMQT-DRUYDFGNSA-N. The full InChI is InChI=1S/C20H21N7O6/c21-20(33)26-23-9-12(8-16(28)29)24-18(31)14-6-7-15-22-10-13(19(32)27(14)15)25-17(30)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2,(H,24,31)(H,25,30)(H,28,29)(H3,21,26,33)/b23-9+/t12-,14?/m0/s1.
What are the key properties of (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid?
(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid has a molecular weight of 455.43 g/mol, XLogP of -0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid is sourced from PubChem (CID 59901749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).