3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid

C32H31F2N7O6 — CID 57454343

IUPAC3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3c(F)cccc3F)cc2)c1=O
InChIInChI=1S/C32H31F2N7O6/c1-17(2)39-29-30(43)41(26(14-38-29)20-10-21(31(44)45)12-22(35)11-20)15-27(42)37-13-18-6-8-19(9-7-18)28(36)40-32(46)47-16-23-24(33)4-3-5-25(23)34/h3-12,14,17H,13,15-16,35H2,1-2H3,(H,37,42)(H,38,39)(H,44,45)(H2,36,40,46)
InChIKeyLOENTDKJWGZTSN-UHFFFAOYSA-N
MW647.64 g/mol
LogP3.65
Rot. Bonds11

About 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid

3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (PubChem CID 57454343) has the molecular formula C32H31F2N7O6 and a molecular weight of 647.64 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
PubChem CID57454343
Molecular FormulaC32H31F2N7O6
Molecular Weight647.64 g/mol
Exact Mass647.23
IUPAC Name3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3c(F)cccc3F)cc2)c1=O
InChIInChI=1S/C32H31F2N7O6/c1-17(2)39-29-30(43)41(26(14-38-29)20-10-21(31(44)45)12-22(35)11-20)15-27(42)37-13-18-6-8-19(9-7-18)28(36)40-32(46)47-16-23-24(33)4-3-5-25(23)34/h3-12,14,17H,13,15-16,35H2,1-2H3,(H,37,42)(H,38,39)(H,44,45)(H2,36,40,46)
InChIKeyLOENTDKJWGZTSN-UHFFFAOYSA-N
XLogP3.65
TPSA204.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.64
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (CID 57454343) is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid is CC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3c(F)cccc3F)cc2)c1=O.
What is the InChIKey of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The InChIKey is LOENTDKJWGZTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6/c1-17(2)39-29-30(43)41(26(14-38-29)20-10-21(31(44)45)12-22(35)11-20)15-27(42)37-13-18-6-8-19(9-7-18)28(36)40-32(46)47-16-23-24(33)4-3-5-25(23)34/h3-12,14,17H,13,15-16,35H2,1-2H3,(H,37,42)(H,38,39)(H,44,45)(H2,36,40,46).
What are the key properties of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid has a molecular weight of 647.64 g/mol, XLogP of 3.65, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 57454343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).