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

C29H40N7O6P — CID 142232349

IUPACmethyl 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
SMILESCC(C)=O.COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/O)cc2)c1.CP
InChIInChI=1S/C25H29N7O5.C3H6O.CH5P/c1-14(2)30-23-24(34)32(13-21(33)28-11-15-4-6-16(7-5-15)22(27)31-36)20(12-29-23)17-8-18(25(35)37-3)10-19(26)9-17;1-3(2)4;1-2/h4-10,12,14,36H,11,13,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,30);1-2H3;2H2,1H3
InChIKeyZWWPWPRSESBFBO-UHFFFAOYSA-N
MW613.66 g/mol
LogP2.60
Rot. Bonds9

About 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

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 (PubChem CID 142232349) has the molecular formula C29H40N7O6P and a molecular weight of 613.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID142232349
Molecular FormulaC29H40N7O6P
Molecular Weight613.66 g/mol
Exact Mass613.28
IUPAC Namemethyl 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
SMILESCC(C)=O.COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/O)cc2)c1.CP
InChIInChI=1S/C25H29N7O5.C3H6O.CH5P/c1-14(2)30-23-24(34)32(13-21(33)28-11-15-4-6-16(7-5-15)22(27)31-36)20(12-29-23)17-8-18(25(35)37-3)10-19(26)9-17;1-3(2)4;1-2/h4-10,12,14,36H,11,13,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,30);1-2H3;2H2,1H3
InChIKeyZWWPWPRSESBFBO-UHFFFAOYSA-N
XLogP2.60
TPSA204.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 52.60
H-Bond Donors ≤ 55
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[[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
methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 142232306
[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
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
[[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate
CID 72644251
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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 72646114
[amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142232655
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=O.COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/O)cc2)c1.CP.
What is the InChIKey of 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?
The InChIKey is ZWWPWPRSESBFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5.C3H6O.CH5P/c1-14(2)30-23-24(34)32(13-21(33)28-11-15-4-6-16(7-5-15)22(27)31-36)20(12-29-23)17-8-18(25(35)37-3)10-19(26)9-17;1-3(2)4;1-2/h4-10,12,14,36H,11,13,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,30);1-2H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 613.66 g/mol, XLogP of 2.60, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).