2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal

C67H95ClN10O10S — CID 145229506

IUPAC2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal
SMILESC1CCC1.C=C/C=C\C(C=O)=C(/C)CN(C)C1CCC(=O)NC1=O.CC.CC(CCC(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1OCC(=O)NCCCCCCCCN.CCC=O.CCc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C25H38N4O6.C18H17ClN4S.C15H20N2O3.C4H8.C3H6O.C2H6/c1-19(12-13-22(32)28-18-31)29(2)25(34)24-20(16-30)10-9-11-21(24)35-17-23(33)27-15-8-6-4-3-5-7-14-26;1-4-14-21-22-15-9-20-17(12-5-7-13(19)8-6-12)16-10(2)11(3)24-18(16)23(14)15;1-4-5-6-12(10-18)11(2)9-17(3)13-7-8-14(19)16-15(13)20;1-2-4-3-1;1-2-3-4;1-2/h9-11,16,18-19H,3-8,12-15,17,26H2,1-2H3,(H,27,33)(H,28,31,32);5-8H,4,9H2,1-3H3;4-6,10,13H,1,7-9H2,2-3H3,(H,16,19,20);1-4H2;3H,2H2,1H3;1-2H3/b;;6-5-,12-11-;;;
InChIKeyRAAFCMKFYWAIDU-OVYNGCKSSA-N
MW1268.08 g/mol
LogP10.48
Rot. Bonds27

About 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal

2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal (PubChem CID 145229506) has the molecular formula C67H95ClN10O10S and a molecular weight of 1268.08 g/mol. Its IUPAC name is 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal.

Molecular Properties

Compound Name2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal
PubChem CID145229506
Molecular FormulaC67H95ClN10O10S
Molecular Weight1268.08 g/mol
Exact Mass1266.66
IUPAC Name2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal
SMILESC1CCC1.C=C/C=C\C(C=O)=C(/C)CN(C)C1CCC(=O)NC1=O.CC.CC(CCC(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1OCC(=O)NCCCCCCCCN.CCC=O.CCc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C25H38N4O6.C18H17ClN4S.C15H20N2O3.C4H8.C3H6O.C2H6/c1-19(12-13-22(32)28-18-31)29(2)25(34)24-20(16-30)10-9-11-21(24)35-17-23(33)27-15-8-6-4-3-5-7-14-26;1-4-14-21-22-15-9-20-17(12-5-7-13(19)8-6-12)16-10(2)11(3)24-18(16)23(14)15;1-4-5-6-12(10-18)11(2)9-17(3)13-7-8-14(19)16-15(13)20;1-2-4-3-1;1-2-3-4;1-2/h9-11,16,18-19H,3-8,12-15,17,26H2,1-2H3,(H,27,33)(H,28,31,32);5-8H,4,9H2,1-3H3;4-6,10,13H,1,7-9H2,2-3H3,(H,16,19,20);1-4H2;3H,2H2,1H3;1-2H3/b;;6-5-,12-11-;;;
InChIKeyRAAFCMKFYWAIDU-OVYNGCKSSA-N
XLogP10.48
TPSA274.52 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.08
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal?
The IUPAC name of 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal (CID 145229506) is 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal.
What is the SMILES notation for 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal?
The canonical SMILES for 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal is C1CCC1.C=C/C=C\C(C=O)=C(/C)CN(C)C1CCC(=O)NC1=O.CC.CC(CCC(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1OCC(=O)NCCCCCCCCN.CCC=O.CCc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal?
The InChIKey is RAAFCMKFYWAIDU-OVYNGCKSSA-N. The full InChI is InChI=1S/C25H38N4O6.C18H17ClN4S.C15H20N2O3.C4H8.C3H6O.C2H6/c1-19(12-13-22(32)28-18-31)29(2)25(34)24-20(16-30)10-9-11-21(24)35-17-23(33)27-15-8-6-4-3-5-7-14-26;1-4-14-21-22-15-9-20-17(12-5-7-13(19)8-6-12)16-10(2)11(3)24-18(16)23(14)15;1-4-5-6-12(10-18)11(2)9-17(3)13-7-8-14(19)16-15(13)20;1-2-4-3-1;1-2-3-4;1-2/h9-11,16,18-19H,3-8,12-15,17,26H2,1-2H3,(H,27,33)(H,28,31,32);5-8H,4,9H2,1-3H3;4-6,10,13H,1,7-9H2,2-3H3,(H,16,19,20);1-4H2;3H,2H2,1H3;1-2H3/b;;6-5-,12-11-;;;.
What are the key properties of 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal?
2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal has a molecular weight of 1268.08 g/mol, XLogP of 10.48, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-aminooctylamino)-2-oxoethoxy]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide;7-(4-chlorophenyl)-13-ethyl-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;cyclobutane;(2Z,3Z)-2-[1-[(2,6-dioxopiperidin-3-yl)-methylamino]propan-2-ylidene]hexa-3,5-dienal;ethane;propanal is sourced from PubChem (CID 145229506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).