N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide

C38H44N18O3 — CID 176917343

IUPACN-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c4)cc3)cc2)cc(/C(C)=N\N/C(N)=N/[H])c1
InChIInChI=1S/C38H44N18O3/c1-19(49-53-35(39)40)25-13-26(20(2)50-54-36(41)42)16-29(15-25)47-33(57)23-5-9-31(10-6-23)59-32-11-7-24(8-12-32)34(58)48-30-17-27(21(3)51-55-37(43)44)14-28(18-30)22(4)52-56-38(45)46/h5-18H,1-4H3,(H,47,57)(H,48,58)(H4,39,40,53)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)/b49-19-,50-20-,51-21-,52-22+
InChIKeyDVZSIWYVOLZVNM-QAMHEXCNSA-N
MW800.89 g/mol
LogP2.81
Rot. Bonds14

About N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide

N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide (PubChem CID 176917343) has the molecular formula C38H44N18O3 and a molecular weight of 800.89 g/mol. Its IUPAC name is N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide
PubChem CID176917343
Molecular FormulaC38H44N18O3
Molecular Weight800.89 g/mol
Exact Mass800.38
IUPAC NameN-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c4)cc3)cc2)cc(/C(C)=N\N/C(N)=N/[H])c1
InChIInChI=1S/C38H44N18O3/c1-19(49-53-35(39)40)25-13-26(20(2)50-54-36(41)42)16-29(15-25)47-33(57)23-5-9-31(10-6-23)59-32-11-7-24(8-12-32)34(58)48-30-17-27(21(3)51-55-37(43)44)14-28(18-30)22(4)52-56-38(45)46/h5-18H,1-4H3,(H,47,57)(H,48,58)(H4,39,40,53)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)/b49-19-,50-20-,51-21-,52-22+
InChIKeyDVZSIWYVOLZVNM-QAMHEXCNSA-N
XLogP2.81
TPSA364.47 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 52.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide
CID 176917455
3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
CID 176917357
1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide
CID 135431065
1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide
CID 176917457
N'-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]oxamide
CID 176917445
1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide
CID 176917502
1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide
CID 176917504
3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine
CID 176917523
3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide
CID 176917508
N-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]benzamide
CID 5418111
4-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]phenoxy]benzamide
CID 56545250
N-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651159

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide?
The IUPAC name of N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide (CID 176917343) is N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide is [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c4)cc3)cc2)cc(/C(C)=N\N/C(N)=N/[H])c1.
What is the InChIKey of N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide?
The InChIKey is DVZSIWYVOLZVNM-QAMHEXCNSA-N. The full InChI is InChI=1S/C38H44N18O3/c1-19(49-53-35(39)40)25-13-26(20(2)50-54-36(41)42)16-29(15-25)47-33(57)23-5-9-31(10-6-23)59-32-11-7-24(8-12-32)34(58)48-30-17-27(21(3)51-55-37(43)44)14-28(18-30)22(4)52-56-38(45)46/h5-18H,1-4H3,(H,47,57)(H,48,58)(H4,39,40,53)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)/b49-19-,50-20-,51-21-,52-22+.
What are the key properties of N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide?
N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide has a molecular weight of 800.89 g/mol, XLogP of 2.81, 14 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 176917343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).