3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

C62H94N12O12 — CID 58359428

IUPAC3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
SMILESCOc1cc(OC)c(C(=O)NC2CCC(CC(=O)c3cc(C(=O)CC4CCC(NC(=O)c5cc(C(=O)NCCN(C)C)c(OC)cc5OC)CC4)c(OCCCCCN=C(N)N)cc3OCCCCCN=C(N)N)CC2)cc1C(=O)NCCN(C)C
InChIInChI=1S/C62H94N12O12/c1-73(2)27-25-67-57(77)45-34-47(53(83-7)36-51(45)81-5)59(79)71-41-19-15-39(16-20-41)31-49(75)43-33-44(56(86-30-14-10-12-24-70-62(65)66)38-55(43)85-29-13-9-11-23-69-61(63)64)50(76)32-40-17-21-42(22-18-40)72-60(80)48-35-46(52(82-6)37-54(48)84-8)58(78)68-26-28-74(3)4/h33-42H,9-32H2,1-8H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)(H4,63,64,69)(H4,65,66,70)
InChIKeyNSKUBJKYDSLQNI-UHFFFAOYSA-N
MW1199.51 g/mol
LogP5.07
Rot. Bonds36

About 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (PubChem CID 58359428) has the molecular formula C62H94N12O12 and a molecular weight of 1199.51 g/mol. Its IUPAC name is 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
PubChem CID58359428
Molecular FormulaC62H94N12O12
Molecular Weight1199.51 g/mol
Exact Mass1198.71
IUPAC Name3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
SMILESCOc1cc(OC)c(C(=O)NC2CCC(CC(=O)c3cc(C(=O)CC4CCC(NC(=O)c5cc(C(=O)NCCN(C)C)c(OC)cc5OC)CC4)c(OCCCCCN=C(N)N)cc3OCCCCCN=C(N)N)CC2)cc1C(=O)NCCN(C)C
InChIInChI=1S/C62H94N12O12/c1-73(2)27-25-67-57(77)45-34-47(53(83-7)36-51(45)81-5)59(79)71-41-19-15-39(16-20-41)31-49(75)43-33-44(56(86-30-14-10-12-24-70-62(65)66)38-55(43)85-29-13-9-11-23-69-61(63)64)50(76)32-40-17-21-42(22-18-40)72-60(80)48-35-46(52(82-6)37-54(48)84-8)58(78)68-26-28-74(3)4/h33-42H,9-32H2,1-8H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)(H4,63,64,69)(H4,65,66,70)
InChIKeyNSKUBJKYDSLQNI-UHFFFAOYSA-N
XLogP5.07
TPSA341.20 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.51
LogP ≤ 55.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[4-[[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]carbamoyl]benzoyl]amino]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 88929636
1-N-(2-aminoethyl)-3-N-[4-[2-[5-[2-[4-[[5-(2-aminoethylcarbamoyl)-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]-4-(2-amino-2-oxoethoxy)-2-methoxyphenyl]-2-oxoethyl]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 58359669
4,6-bis(5-aminopentoxy)-1-N-[4-[2-[5-[2-[4-[[2,4-bis(5-aminopentoxy)-5-(piperidin-4-ylcarbamoyl)benzoyl]amino]cyclohexyl]acetyl]-2,4-dimethoxyphenyl]-2-oxoethyl]cyclohexyl]-3-N-piperidin-4-ylbenzene-1,3-dicarboxamide
CID 58359488
4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
CID 123863724
1-N,3-N-bis(4-aminocyclohexyl)-4-methoxy-6-methylbenzene-1,3-dicarboxamide;tert-butyl N-[5-[4-carbamoyl-2-[2-(dimethylamino)ethylcarbamoyl]-5-hexoxyphenoxy]pentyl]carbamate;tert-butyl N-[5-[2-carbamoyl-5-hexoxy-4-(propylcarbamoyl)phenoxy]pentyl]carbamate;tert-butyl N-[4-[[2-methoxy-4-methyl-5-[(4-methylcyclohexyl)carbamoyl]benzoyl]amino]cyclohexyl]carbamate;2-cyclohexyl-1-[5-(2-cyclohexylacetyl)-4-methoxy-2-methylphenyl]ethanone;5-[2-(dimethylamino)ethylcarbamoyl]-4-hexoxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid;N',N'-dimethylethane-1,2-diamine;4-hexoxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzene-1,3-dicarboxylic acid;4-methoxy-6-methylbenzene-1,3-dicarbonyl chloride;4-methoxy-6-methylbenzene-1,3-dicarboxylic acid;4-methylcyclohexan-1-amine;thionyl dichloride
CID 158408103
4,6-bis(2-aminoethoxy)-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 71043129
1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 130305111
3-cyclopentyloxy-N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide
CID 175335295
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methoxybenzamide
CID 62975328
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110761060
5-amino-N-(4-carbamoylcyclohexyl)-2-methoxybenzamide
CID 61125956
4-amino-N-cyclopentyl-3-[3-(dimethylamino)propoxy]benzamide
CID 82070130

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (CID 58359428) is 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is COc1cc(OC)c(C(=O)NC2CCC(CC(=O)c3cc(C(=O)CC4CCC(NC(=O)c5cc(C(=O)NCCN(C)C)c(OC)cc5OC)CC4)c(OCCCCCN=C(N)N)cc3OCCCCCN=C(N)N)CC2)cc1C(=O)NCCN(C)C.
What is the InChIKey of 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The InChIKey is NSKUBJKYDSLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94N12O12/c1-73(2)27-25-67-57(77)45-34-47(53(83-7)36-51(45)81-5)59(79)71-41-19-15-39(16-20-41)31-49(75)43-33-44(56(86-30-14-10-12-24-70-62(65)66)38-55(43)85-29-13-9-11-23-69-61(63)64)50(76)32-40-17-21-42(22-18-40)72-60(80)48-35-46(52(82-6)37-54(48)84-8)58(78)68-26-28-74(3)4/h33-42H,9-32H2,1-8H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)(H4,63,64,69)(H4,65,66,70).
What are the key properties of 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide has a molecular weight of 1199.51 g/mol, XLogP of 5.07, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 58359428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).