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

C60H92N14O12 — CID 88929636

IUPAC3-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
SMILESCOc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cc(C(=O)NC4CCC(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/C60H92N14O12/c1-73(2)27-25-65-53(75)41-31-43(49(83-7)34-47(41)81-5)55(77)69-37-15-19-39(20-16-37)71-57(79)45-33-46(52(86-30-14-10-12-24-68-60(63)64)36-51(45)85-29-13-9-11-23-67-59(61)62)58(80)72-40-21-17-38(18-22-40)70-56(78)44-32-42(48(82-6)35-50(44)84-8)54(76)66-26-28-74(3)4/h31-40H,9-30H2,1-8H3,(H,65,75)(H,66,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H4,61,62,67)(H4,63,64,68)
InChIKeyDTYZXPVBWXRQIH-UHFFFAOYSA-N
MW1201.48 g/mol
LogP2.89
Rot. Bonds34

About 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

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 (PubChem CID 88929636) has the molecular formula C60H92N14O12 and a molecular weight of 1201.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID88929636
Molecular FormulaC60H92N14O12
Molecular Weight1201.48 g/mol
Exact Mass1200.70
IUPAC Name3-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
SMILESCOc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cc(C(=O)NC4CCC(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/C60H92N14O12/c1-73(2)27-25-65-53(75)41-31-43(49(83-7)34-47(41)81-5)55(77)69-37-15-19-39(20-16-37)71-57(79)45-33-46(52(86-30-14-10-12-24-68-60(63)64)36-51(45)85-29-13-9-11-23-67-59(61)62)58(80)72-40-21-17-38(18-22-40)70-56(78)44-32-42(48(82-6)35-50(44)84-8)54(76)66-26-28-74(3)4/h31-40H,9-30H2,1-8H3,(H,65,75)(H,66,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H4,61,62,67)(H4,63,64,68)
InChIKeyDTYZXPVBWXRQIH-UHFFFAOYSA-N
XLogP2.89
TPSA365.26 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.48
LogP ≤ 52.89
H-Bond Donors ≤ 510
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-[[2,4-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 with MolForge

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Related Compounds

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
4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
CID 123863724
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(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
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
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110761060
4-amino-N-cyclopentyl-3-[3-(dimethylamino)propoxy]benzamide
CID 82070130
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methoxybenzamide
CID 62975328
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cc(C(=O)NC4CCC(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-[[2,4-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?
The InChIKey is DTYZXPVBWXRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N14O12/c1-73(2)27-25-65-53(75)41-31-43(49(83-7)34-47(41)81-5)55(77)69-37-15-19-39(20-16-37)71-57(79)45-33-46(52(86-30-14-10-12-24-68-60(63)64)36-51(45)85-29-13-9-11-23-67-59(61)62)58(80)72-40-21-17-38(18-22-40)70-56(78)44-32-42(48(82-6)35-50(44)84-8)54(76)66-26-28-74(3)4/h31-40H,9-30H2,1-8H3,(H,65,75)(H,66,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H4,61,62,67)(H4,63,64,68).
What are the key properties of 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?
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 has a molecular weight of 1201.48 g/mol, XLogP of 2.89, 34 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88929636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).