2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

C55H77N11O9S2 — CID 159133969

IUPAC2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCC(C)CS(=O)c1cc(NC(=O)OC(C)(C)C)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)c1.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)CC(C)C)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C28H42N4O6S.C27H35N7O3S/c1-17(2)16-39(36)21-12-19(11-20(13-21)31-26(35)38-28(8,9)10)22-14-29-24(30-18(3)4)25(34)32(22)15-23(33)37-27(5,6)7;1-16(2)15-38(37)22-10-20(9-21(28)11-22)23-13-32-26(33-17(3)4)27(36)34(23)14-24(35)31-12-18-5-7-19(8-6-18)25(29)30/h11-14,17-18H,15-16H2,1-10H3,(H,29,30)(H,31,35);5-11,13,16-17H,12,14-15,28H2,1-4H3,(H3,29,30)(H,31,35)(H,32,33)
InChIKeyKHFZZQXCHISDOV-UHFFFAOYSA-N
MW1100.42 g/mol
LogP7.86
Rot. Bonds20

About 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (PubChem CID 159133969) has the molecular formula C55H77N11O9S2 and a molecular weight of 1100.42 g/mol. Its IUPAC name is 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.

Molecular Properties

Compound Name2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
PubChem CID159133969
Molecular FormulaC55H77N11O9S2
Molecular Weight1100.42 g/mol
Exact Mass1099.53
IUPAC Name2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCC(C)CS(=O)c1cc(NC(=O)OC(C)(C)C)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)c1.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)CC(C)C)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C28H42N4O6S.C27H35N7O3S/c1-17(2)16-39(36)21-12-19(11-20(13-21)31-26(35)38-28(8,9)10)22-14-29-24(30-18(3)4)25(34)32(22)15-23(33)37-27(5,6)7;1-16(2)15-38(37)22-10-20(9-21(28)11-22)23-13-32-26(33-17(3)4)27(36)34(23)14-24(35)31-12-18-5-7-19(8-6-18)25(29)30/h11-14,17-18H,15-16H2,1-10H3,(H,29,30)(H,31,35);5-11,13,16-17H,12,14-15,28H2,1-4H3,(H3,29,30)(H,31,35)(H,32,33)
InChIKeyKHFZZQXCHISDOV-UHFFFAOYSA-N
XLogP7.86
TPSA297.60 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001100.42
LogP ≤ 57.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate with MolForge

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Related Compounds

2-[6-[3-amino-5-(2-methylpropylsulfonyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfonyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
CID 162265652
acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 158005359
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 142232614
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 157383276
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 159912022
2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159144937
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 160845622
2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 158749085
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 158627155
3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide
CID 142232535
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 160747603
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 161140273

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The IUPAC name of 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (CID 159133969) is 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.
What is the SMILES notation for 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The canonical SMILES for 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is CC(C)CS(=O)c1cc(NC(=O)OC(C)(C)C)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)c1.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)CC(C)C)c3)cnc(NC(C)C)c2=O)cc1.
What is the InChIKey of 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The InChIKey is KHFZZQXCHISDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6S.C27H35N7O3S/c1-17(2)16-39(36)21-12-19(11-20(13-21)31-26(35)38-28(8,9)10)22-14-29-24(30-18(3)4)25(34)32(22)15-23(33)37-27(5,6)7;1-16(2)15-38(37)22-10-20(9-21(28)11-22)23-13-32-26(33-17(3)4)27(36)34(23)14-24(35)31-12-18-5-7-19(8-6-18)25(29)30/h11-14,17-18H,15-16H2,1-10H3,(H,29,30)(H,31,35);5-11,13,16-17H,12,14-15,28H2,1-4H3,(H3,29,30)(H,31,35)(H,32,33).
What are the key properties of 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate has a molecular weight of 1100.42 g/mol, XLogP of 7.86, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 159133969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).