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

C70H108N10O12 — CID 58359488

IUPAC4,6-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
SMILESCOc1cc(OC)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NC4CCNCC4)c(OCCCCCN)cc3OCCCCCN)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NC3CCNCC3)c(OCCCCCN)cc2OCCCCCN)CC1
InChIInChI=1S/C70H108N10O12/c1-87-61-44-62(88-2)54(60(82)40-48-17-21-50(22-18-48)78-68(84)56-43-58(70(86)80-52-25-33-76-34-26-52)66(92-38-14-6-10-30-74)46-64(56)90-36-12-4-8-28-72)41-53(61)59(81)39-47-15-19-49(20-16-47)77-67(83)55-42-57(69(85)79-51-23-31-75-32-24-51)65(91-37-13-5-9-29-73)45-63(55)89-35-11-3-7-27-71/h41-52,75-76H,3-40,71-74H2,1-2H3,(H,77,83)(H,78,84)(H,79,85)(H,80,86)
InChIKeyIQPWUYHUPUHACA-UHFFFAOYSA-N
MW1281.69 g/mol
LogP7.82
Rot. Bonds40

About 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

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 (PubChem CID 58359488) has the molecular formula C70H108N10O12 and a molecular weight of 1281.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID58359488
Molecular FormulaC70H108N10O12
Molecular Weight1281.69 g/mol
Exact Mass1280.81
IUPAC Name4,6-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
SMILESCOc1cc(OC)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NC4CCNCC4)c(OCCCCCN)cc3OCCCCCN)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NC3CCNCC3)c(OCCCCCN)cc2OCCCCCN)CC1
InChIInChI=1S/C70H108N10O12/c1-87-61-44-62(88-2)54(60(82)40-48-17-21-50(22-18-48)78-68(84)56-43-58(70(86)80-52-25-33-76-34-26-52)66(92-38-14-6-10-30-74)46-64(56)90-36-12-4-8-28-72)41-53(61)59(81)39-47-15-19-49(20-16-47)77-67(83)55-42-57(69(85)79-51-23-31-75-32-24-51)65(91-37-13-5-9-29-73)45-63(55)89-35-11-3-7-27-71/h41-52,75-76H,3-40,71-74H2,1-2H3,(H,77,83)(H,78,84)(H,79,85)(H,80,86)
InChIKeyIQPWUYHUPUHACA-UHFFFAOYSA-N
XLogP7.82
TPSA334.06 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.69
LogP ≤ 57.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(azepan-4-yl)-2-methoxy-5-methylbenzamide
CID 105058771
1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 130305111
4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
CID 123863724
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
5-cyano-4-fluoro-2-methoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 90190051
2-methoxy-N-piperidin-4-ylbenzamide
CID 16780894
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
3-hydroxy-4-methoxy-N-piperidin-4-ylbenzamide
CID 79725951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(C(=O)CC2CCC(NC(=O)c3cc(C(=O)NC4CCNCC4)c(OCCCCCN)cc3OCCCCCN)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(=O)NC3CCNCC3)c(OCCCCCN)cc2OCCCCCN)CC1.
What is the InChIKey of 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?
The InChIKey is IQPWUYHUPUHACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H108N10O12/c1-87-61-44-62(88-2)54(60(82)40-48-17-21-50(22-18-48)78-68(84)56-43-58(70(86)80-52-25-33-76-34-26-52)66(92-38-14-6-10-30-74)46-64(56)90-36-12-4-8-28-72)41-53(61)59(81)39-47-15-19-49(20-16-47)77-67(83)55-42-57(69(85)79-51-23-31-75-32-24-51)65(91-37-13-5-9-29-73)45-63(55)89-35-11-3-7-27-71/h41-52,75-76H,3-40,71-74H2,1-2H3,(H,77,83)(H,78,84)(H,79,85)(H,80,86).
What are the key properties of 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?
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 has a molecular weight of 1281.69 g/mol, XLogP of 7.82, 40 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58359488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).