N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide

C106H147ClN14O13S — CID 91477991

About N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide

N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide (PubChem CID 91477991) has the molecular formula C106H147ClN14O13S and a molecular weight of 1892.95 g/mol. Its IUPAC name is N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide
• PubChem CID: 91477991
• Molecular Formula: C106H147ClN14O13S
• Molecular Weight: 1892.95 g/mol
• Exact Mass: 1891.07
• IUPAC Name: N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(OC)c(/C(=N/c3ccc(N(CC)CC)cc3NC(=O)c3ccccc3)C(=O)Nc3ccccc3Cl)nc12.CCCCCCCCCCCCON1C(=O)C(CC)(CC)C(=O)N=C1/C(=N/c1ccc(N(CC)CCNS(C)(=O)=O)cc1C)C(=O)Nc1cc(NCOC(CC)Oc2ccc(C)cc2C(C)(C)C)ccc1C
• InChI: InChI=1S/C56H85N7O8S.C50H62ClN7O5/c1-13-18-19-20-21-22-23-24-25-26-35-70-63-51(61-53(65)56(15-3,16-4)54(63)66)50(59-46-31-30-44(37-42(46)8)62(17-5)34-33-58-72(12,67)68)52(64)60-47-38-43(29-28-41(47)7)57-39-69-49(14-2)71-48-32-27-40(6)36-45(48)55(9,10)11;1-5-8-9-10-11-12-13-14-15-16-17-18-22-32-44(59)52-42-31-25-28-38-45(42)56-47(58(63-4)50(38)62)46(49(61)54-40-30-24-23-29-39(40)51)53-41-34-33-37(57(6-2)7-3)35-43(41)55-48(60)36-26-20-19-21-27-36/h27-32,36-38,49,57-58H,13-26,33-35,39H2,1-12H3,(H,60,64);19-21,23-31,33-35H,5-18,22,32H2,1-4H3,(H,52,59)(H,54,61)(H,55,60)/b59-50-;53-46-
• InChIKey: UZMYTFIUTQTWCG-IKVHTWSYSA-N
• XLogP: 23.01
• TPSA: 327.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.95
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide?

The IUPAC name of N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide (CID 91477991) is N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide.

What is the SMILES notation for N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide?

The canonical SMILES for N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(OC)c(/C(=N/c3ccc(N(CC)CC)cc3NC(=O)c3ccccc3)C(=O)Nc3ccccc3Cl)nc12.CCCCCCCCCCCCON1C(=O)C(CC)(CC)C(=O)N=C1/C(=N/c1ccc(N(CC)CCNS(C)(=O)=O)cc1C)C(=O)Nc1cc(NCOC(CC)Oc2ccc(C)cc2C(C)(C)C)ccc1C.

What is the InChIKey of N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide?

The InChIKey is UZMYTFIUTQTWCG-IKVHTWSYSA-N. The full InChI is InChI=1S/C56H85N7O8S.C50H62ClN7O5/c1-13-18-19-20-21-22-23-24-25-26-35-70-63-51(61-53(65)56(15-3,16-4)54(63)66)50(59-46-31-30-44(37-42(46)8)62(17-5)34-33-58-72(12,67)68)52(64)60-47-38-43(29-28-41(47)7)57-39-69-49(14-2)71-48-32-27-40(6)36-45(48)55(9,10)11;1-5-8-9-10-11-12-13-14-15-16-17-18-22-32-44(59)52-42-31-25-28-38-45(42)56-47(58(63-4)50(38)62)46(49(61)54-40-30-24-23-29-39(40)51)53-41-34-33-37(57(6-2)7-3)35-43(41)55-48(60)36-26-20-19-21-27-36/h27-32,36-38,49,57-58H,13-26,33-35,39H2,1-12H3,(H,60,64);19-21,23-31,33-35H,5-18,22,32H2,1-4H3,(H,52,59)(H,54,61)(H,55,60)/b59-50-;53-46-.

What are the key properties of N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide?

N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide has a molecular weight of 1892.95 g/mol, XLogP of 23.01, 56 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylphenyl]-2-(1-dodecoxy-5,5-diethyl-4,6-dioxopyrimidin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;N-[2-[[2-(2-chloroanilino)-1-[8-(hexadecanoylamino)-3-methoxy-4-oxoquinazolin-2-yl]-2-oxoethylidene]amino]-5-(diethylamino)phenyl]benzamide is sourced from PubChem (CID 91477991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).