2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate

C36H40N8O6 — CID 67564114

IUPAC2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate
SMILESCN(C)CCOC(=O)c1cc(N)cc(-c2cnc(NC3CC3)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H40N8O6/c1-43(2)14-15-49-35(47)27-16-26(17-28(37)18-27)30-20-40-33(41-29-12-13-29)34(46)44(30)21-31(45)39-19-23-8-10-25(11-9-23)32(38)42-36(48)50-22-24-6-4-3-5-7-24/h3-11,16-18,20,29H,12-15,19,21-22,37H2,1-2H3,(H,39,45)(H,40,41)(H2,38,42,48)
InChIKeyHSJZKLZDQZGOIO-UHFFFAOYSA-N
MW680.77 g/mol
LogP3.14
Rot. Bonds14

About 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate

2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate (PubChem CID 67564114) has the molecular formula C36H40N8O6 and a molecular weight of 680.77 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate
PubChem CID67564114
Molecular FormulaC36H40N8O6
Molecular Weight680.77 g/mol
Exact Mass680.31
IUPAC Name2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate
SMILESCN(C)CCOC(=O)c1cc(N)cc(-c2cnc(NC3CC3)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H40N8O6/c1-43(2)14-15-49-35(47)27-16-26(17-28(37)18-27)30-20-40-33(41-29-12-13-29)34(46)44(30)21-31(45)39-19-23-8-10-25(11-9-23)32(38)42-36(48)50-22-24-6-4-3-5-7-24/h3-11,16-18,20,29H,12-15,19,21-22,37H2,1-2H3,(H,39,45)(H,40,41)(H2,38,42,48)
InChIKeyHSJZKLZDQZGOIO-UHFFFAOYSA-N
XLogP3.14
TPSA196.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67563554
benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 72646137
benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform
CID 142232112
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67564126
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67564457
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 72646114
3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 142232243
ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 57487816
benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid
CID 142232165
methyl 3-amino-5-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate;methylphosphane;propan-2-one
CID 142232349
[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate
CID 72644198
[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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate (CID 67564114) is 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate is CN(C)CCOC(=O)c1cc(N)cc(-c2cnc(NC3CC3)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate?
The InChIKey is HSJZKLZDQZGOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O6/c1-43(2)14-15-49-35(47)27-16-26(17-28(37)18-27)30-20-40-33(41-29-12-13-29)34(46)44(30)21-31(45)39-19-23-8-10-25(11-9-23)32(38)42-36(48)50-22-24-6-4-3-5-7-24/h3-11,16-18,20,29H,12-15,19,21-22,37H2,1-2H3,(H,39,45)(H,40,41)(H2,38,42,48).
What are the key properties of 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate?
2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate has a molecular weight of 680.77 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate is sourced from PubChem (CID 67564114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).