5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate

C65H79Cl2N15O10 — CID 158685646

IUPAC5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate
SMILESCOC#N.[H]/N=C(/CCCCCCCNC(=O)COc1ccc(NC(=O)c2ccc(/C(=N/[H])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1)OC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C33H40ClN7O5.C30H36ClN7O4.C2H3NO/c1-41(2)31(36)22-10-12-23(13-11-22)32(43)39-27-16-15-25(19-26(27)33(44)40-29-17-14-24(34)20-38-29)46-21-30(42)37-18-8-6-4-5-7-9-28(35)45-3;1-38(2)28(33)20-7-9-21(10-8-20)29(40)36-25-13-12-23(42-19-27(39)34-16-6-4-3-5-15-32)17-24(25)30(41)37-26-14-11-22(31)18-35-26;1-4-2-3/h10-17,19-20,35-36H,4-9,18,21H2,1-3H3,(H,37,42)(H,39,43)(H,38,40,44);7-14,17-18,33H,3-6,15-16,19,32H2,1-2H3,(H,34,39)(H,36,40)(H,35,37,41);1H3/b35-28-,36-31-;33-28-;
InChIKeyIFRVLAARYOHRAC-HHSGXITBSA-N
MW1301.35 g/mol
LogP9.84
Rot. Bonds30

About 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate

5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate (PubChem CID 158685646) has the molecular formula C65H79Cl2N15O10 and a molecular weight of 1301.35 g/mol. Its IUPAC name is 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate.

Molecular Properties

Compound Name5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate
PubChem CID158685646
Molecular FormulaC65H79Cl2N15O10
Molecular Weight1301.35 g/mol
Exact Mass1299.55
IUPAC Name5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate
SMILESCOC#N.[H]/N=C(/CCCCCCCNC(=O)COc1ccc(NC(=O)c2ccc(/C(=N/[H])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1)OC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C33H40ClN7O5.C30H36ClN7O4.C2H3NO/c1-41(2)31(36)22-10-12-23(13-11-22)32(43)39-27-16-15-25(19-26(27)33(44)40-29-17-14-24(34)20-38-29)46-21-30(42)37-18-8-6-4-5-7-9-28(35)45-3;1-38(2)28(33)20-7-9-21(10-8-20)29(40)36-25-13-12-23(42-19-27(39)34-16-6-4-3-5-15-32)17-24(25)30(41)37-26-14-11-22(31)18-35-26;1-4-2-3/h10-17,19-20,35-36H,4-9,18,21H2,1-3H3,(H,37,42)(H,39,43)(H,38,40,44);7-14,17-18,33H,3-6,15-16,19,32H2,1-2H3,(H,34,39)(H,36,40)(H,35,37,41);1H3/b35-28-,36-31-;33-28-;
InChIKeyIFRVLAARYOHRAC-HHSGXITBSA-N
XLogP9.84
TPSA365.14 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.35
LogP ≤ 59.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate?
The IUPAC name of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate (CID 158685646) is 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate.
What is the SMILES notation for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate?
The canonical SMILES for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate is COC#N.[H]/N=C(/CCCCCCCNC(=O)COc1ccc(NC(=O)c2ccc(/C(=N/[H])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1)OC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate?
The InChIKey is IFRVLAARYOHRAC-HHSGXITBSA-N. The full InChI is InChI=1S/C33H40ClN7O5.C30H36ClN7O4.C2H3NO/c1-41(2)31(36)22-10-12-23(13-11-22)32(43)39-27-16-15-25(19-26(27)33(44)40-29-17-14-24(34)20-38-29)46-21-30(42)37-18-8-6-4-5-7-9-28(35)45-3;1-38(2)28(33)20-7-9-21(10-8-20)29(40)36-25-13-12-23(42-19-27(39)34-16-6-4-3-5-15-32)17-24(25)30(41)37-26-14-11-22(31)18-35-26;1-4-2-3/h10-17,19-20,35-36H,4-9,18,21H2,1-3H3,(H,37,42)(H,39,43)(H,38,40,44);7-14,17-18,33H,3-6,15-16,19,32H2,1-2H3,(H,34,39)(H,36,40)(H,35,37,41);1H3/b35-28-,36-31-;33-28-;.
What are the key properties of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate?
5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate has a molecular weight of 1301.35 g/mol, XLogP of 9.84, 30 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl cyanate is sourced from PubChem (CID 158685646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).