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

C32H32FN7O6 — CID 57487806

IUPAC3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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)OCc3ccc(F)cc3)cc2)c1=O
InChIInChI=1S/C32H32FN7O6/c1-18(2)38-29-30(42)40(26(15-37-29)22-11-23(31(43)44)13-25(34)12-22)16-27(41)36-14-19-3-7-21(8-4-19)28(35)39-32(45)46-17-20-5-9-24(33)10-6-20/h3-13,15,18H,14,16-17,34H2,1-2H3,(H,36,41)(H,37,38)(H,43,44)(H2,35,39,45)
InChIKeyKTTXKLRBWJEEPB-UHFFFAOYSA-N
MW629.65 g/mol
LogP3.51
Rot. Bonds11

About 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (PubChem CID 57487806) has the molecular formula C32H32FN7O6 and a molecular weight of 629.65 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
PubChem CID57487806
Molecular FormulaC32H32FN7O6
Molecular Weight629.65 g/mol
Exact Mass629.24
IUPAC Name3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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)OCc3ccc(F)cc3)cc2)c1=O
InChIInChI=1S/C32H32FN7O6/c1-18(2)38-29-30(42)40(26(15-37-29)22-11-23(31(43)44)13-25(34)12-22)16-27(41)36-14-19-3-7-21(8-4-19)28(35)39-32(45)46-17-20-5-9-24(33)10-6-20/h3-13,15,18H,14,16-17,34H2,1-2H3,(H,36,41)(H,37,38)(H,43,44)(H2,35,39,45)
InChIKeyKTTXKLRBWJEEPB-UHFFFAOYSA-N
XLogP3.51
TPSA204.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.65
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (CID 57487806) is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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'-[(4-fluorophenyl)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'-[(4-fluorophenyl)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)OCc3ccc(F)cc3)cc2)c1=O.
What is the InChIKey of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The InChIKey is KTTXKLRBWJEEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O6/c1-18(2)38-29-30(42)40(26(15-37-29)22-11-23(31(43)44)13-25(34)12-22)16-27(41)36-14-19-3-7-21(8-4-19)28(35)39-32(45)46-17-20-5-9-24(33)10-6-20/h3-13,15,18H,14,16-17,34H2,1-2H3,(H,36,41)(H,37,38)(H,43,44)(H2,35,39,45).
What are the key properties of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(4-fluorophenyl)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'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid has a molecular weight of 629.65 g/mol, XLogP of 3.51, 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'-[(4-fluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 57487806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).