2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid

C17H25ClN6O6 — CID 173488594

IUPAC2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1nc(Cl)c(NCC(=O)O)nc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN6O6/c1-16(2,3)29-14(27)22-11(19)9-12(24-15(28)30-17(4,5)6)23-13(10(18)21-9)20-7-8(25)26/h7H2,1-6H3,(H,25,26)(H2,19,22,27)(H2,20,23,24,28)
InChIKeyQWTSPVMKUTTXCW-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.82
Rot. Bonds5

About 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid

2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid (PubChem CID 173488594) has the molecular formula C17H25ClN6O6 and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid
PubChem CID173488594
Molecular FormulaC17H25ClN6O6
Molecular Weight444.88 g/mol
Exact Mass444.15
IUPAC Name2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1nc(Cl)c(NCC(=O)O)nc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN6O6/c1-16(2,3)29-14(27)22-11(19)9-12(24-15(28)30-17(4,5)6)23-13(10(18)21-9)20-7-8(25)26/h7H2,1-6H3,(H,25,26)(H2,19,22,27)(H2,20,23,24,28)
InChIKeyQWTSPVMKUTTXCW-UHFFFAOYSA-N
XLogP2.82
TPSA175.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.82
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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Related Compounds

tert-butyl N-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)carbamate
CID 20623978
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
tert-butyl N-(5-bromo-6-chloro-3-hydroxy-2-pyridinyl)carbamate
CID 71743183
tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
CID 143774918
tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate
CID 147687106
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
tert-butyl N-(3-aminopropanimidoyl)carbamate
CID 165429833
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid (CID 173488594) is 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1nc(Cl)c(NCC(=O)O)nc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid?
The InChIKey is QWTSPVMKUTTXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O6/c1-16(2,3)29-14(27)22-11(19)9-12(24-15(28)30-17(4,5)6)23-13(10(18)21-9)20-7-8(25)26/h7H2,1-6H3,(H,25,26)(H2,19,22,27)(H2,20,23,24,28).
What are the key properties of 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid?
2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid has a molecular weight of 444.88 g/mol, XLogP of 2.82, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid is sourced from PubChem (CID 173488594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).