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

C49H65N7O13 — CID 58359669

IUPAC1-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
SMILESCOc1cc(OCC(N)=O)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NCCN)c(OC)cc3OC)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NCCN)c(OC)cc2OC)CC1
InChIInChI=1S/C49H65N7O13/c1-64-39-25-44(69-26-45(52)59)32(38(58)19-28-8-12-30(13-9-28)56-49(63)36-22-34(47(61)54-17-15-51)41(66-3)24-43(36)68-5)20-31(39)37(57)18-27-6-10-29(11-7-27)55-48(62)35-21-33(46(60)53-16-14-50)40(65-2)23-42(35)67-4/h20-25,27-30H,6-19,26,50-51H2,1-5H3,(H2,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)
InChIKeySTUNVXZNWYPHFU-UHFFFAOYSA-N
MW960.09 g/mol
LogP3.09
Rot. Bonds24

About 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

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 (PubChem CID 58359669) has the molecular formula C49H65N7O13 and a molecular weight of 960.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58359669
Molecular FormulaC49H65N7O13
Molecular Weight960.09 g/mol
Exact Mass959.46
IUPAC Name1-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
SMILESCOc1cc(OCC(N)=O)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NCCN)c(OC)cc3OC)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NCCN)c(OC)cc2OC)CC1
InChIInChI=1S/C49H65N7O13/c1-64-39-25-44(69-26-45(52)59)32(38(58)19-28-8-12-30(13-9-28)56-49(63)36-22-34(47(61)54-17-15-51)41(66-3)24-43(36)68-5)20-31(39)37(57)18-27-6-10-29(11-7-27)55-48(62)35-21-33(46(60)53-16-14-50)40(65-2)23-42(35)67-4/h20-25,27-30H,6-19,26,50-51H2,1-5H3,(H2,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)
InChIKeySTUNVXZNWYPHFU-UHFFFAOYSA-N
XLogP3.09
TPSA301.05 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.09
LogP ≤ 53.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 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 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
4,6-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
1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 130305111
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
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
5-amino-N-(4-carbamoylcyclohexyl)-2-methoxybenzamide
CID 61125956
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245
4-(2-amino-2-oxoethoxy)-N-[2-(cycloheptylamino)ethyl]-3-methoxybenzamide
CID 119619542
N-(2-aminoethyl)-5-fluoro-2-methoxybenzamide
CID 119385341
5-amino-2-methoxy-N-(4-methylcyclohexyl)benzamide
CID 28690128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OCC(N)=O)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NCCN)c(OC)cc3OC)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NCCN)c(OC)cc2OC)CC1.
What is the InChIKey of 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?
The InChIKey is STUNVXZNWYPHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N7O13/c1-64-39-25-44(69-26-45(52)59)32(38(58)19-28-8-12-30(13-9-28)56-49(63)36-22-34(47(61)54-17-15-51)41(66-3)24-43(36)68-5)20-31(39)37(57)18-27-6-10-29(11-7-27)55-48(62)35-21-33(46(60)53-16-14-50)40(65-2)23-42(35)67-4/h20-25,27-30H,6-19,26,50-51H2,1-5H3,(H2,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63).
What are the key properties of 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?
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 has a molecular weight of 960.09 g/mol, XLogP of 3.09, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58359669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).