4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid

C20H23ClN8O5 — CID 87204472

IUPAC4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)O)CC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C20H23ClN8O5/c21-14-16(23)26-15(22)13(25-14)17(30)27-18(24-12-6-8-29(9-7-12)20(32)33)28-19(31)34-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,32,33)(H4,22,23,26)(H2,24,27,28,30,31)
InChIKeyUNWFGVGTQSFCGT-UHFFFAOYSA-N
MW490.91 g/mol
LogP1.45
Rot. Bonds4

About 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid

4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid (PubChem CID 87204472) has the molecular formula C20H23ClN8O5 and a molecular weight of 490.91 g/mol. Its IUPAC name is 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid
PubChem CID87204472
Molecular FormulaC20H23ClN8O5
Molecular Weight490.91 g/mol
Exact Mass490.15
IUPAC Name4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)O)CC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C20H23ClN8O5/c21-14-16(23)26-15(22)13(25-14)17(30)27-18(24-12-6-8-29(9-7-12)20(32)33)28-19(31)34-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,32,33)(H4,22,23,26)(H2,24,27,28,30,31)
InChIKeyUNWFGVGTQSFCGT-UHFFFAOYSA-N
XLogP1.45
TPSA198.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid (CID 87204472) is 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid is Nc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)O)CC2)NC(=O)OCc2ccccc2)nc1Cl.
What is the InChIKey of 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid?
The InChIKey is UNWFGVGTQSFCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O5/c21-14-16(23)26-15(22)13(25-14)17(30)27-18(24-12-6-8-29(9-7-12)20(32)33)28-19(31)34-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,32,33)(H4,22,23,26)(H2,24,27,28,30,31).
What are the key properties of 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid?
4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid has a molecular weight of 490.91 g/mol, XLogP of 1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87204472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).