1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine

C190H291Cl4N39O41 — CID 160802926

IUPAC1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.CCCCCc1ccc(OCCOCCOCCN)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCN)cc2)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1.N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C55H80Cl2N16O13.C45H64Cl2N16O9.C39H63N3O9.C34H55N3O7.C17H29NO3/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40;46-35-39(50)60-37(48)33(58-35)41(64)62-43(52)54-15-3-1-5-29-7-11-31(12-8-29)71-27-25-69-23-21-67-19-17-56-45(66)57-18-20-68-22-24-70-26-28-72-32-13-9-30(10-14-32)6-2-4-16-55-44(53)63-42(65)34-38(49)61-40(51)36(47)59-34;1-5-6-7-10-33-12-16-35(17-13-33)49-31-29-47-27-25-45-23-21-40-37(43)41-22-24-46-26-28-48-30-32-50-36-18-14-34(15-19-36)11-8-9-20-42-38(44)51-39(2,3)4;1-2-3-4-7-30-9-13-32(14-10-30)43-28-26-41-24-22-39-20-18-36-34(38)37-19-21-40-23-25-42-27-29-44-33-15-11-31(12-16-33)8-5-6-17-35;1-2-3-4-5-16-6-8-17(9-7-16)21-15-14-20-13-12-19-11-10-18/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78);7-14H,1-6,15-28H2,(H4,48,50,60)(H4,49,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65);12-19H,5-11,20-32H2,1-4H3,(H,42,44)(H2,40,41,43);9-16H,2-8,17-29,35H2,1H3,(H2,36,37,38);6-9H,2-5,10-15,18H2,1H3
InChIKeySDHYDVACWIECEC-UHFFFAOYSA-N
MW3919.46 g/mol
LogP20.26
Rot. Bonds134

About 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine

1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine (PubChem CID 160802926) has the molecular formula C190H291Cl4N39O41 and a molecular weight of 3919.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine
PubChem CID160802926
Molecular FormulaC190H291Cl4N39O41
Molecular Weight3919.46 g/mol
Exact Mass3915.06
IUPAC Name1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.CCCCCc1ccc(OCCOCCOCCN)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCN)cc2)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1.N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C55H80Cl2N16O13.C45H64Cl2N16O9.C39H63N3O9.C34H55N3O7.C17H29NO3/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40;46-35-39(50)60-37(48)33(58-35)41(64)62-43(52)54-15-3-1-5-29-7-11-31(12-8-29)71-27-25-69-23-21-67-19-17-56-45(66)57-18-20-68-22-24-70-26-28-72-32-13-9-30(10-14-32)6-2-4-16-55-44(53)63-42(65)34-38(49)61-40(51)36(47)59-34;1-5-6-7-10-33-12-16-35(17-13-33)49-31-29-47-27-25-45-23-21-40-37(43)41-22-24-46-26-28-48-30-32-50-36-18-14-34(15-19-36)11-8-9-20-42-38(44)51-39(2,3)4;1-2-3-4-7-30-9-13-32(14-10-30)43-28-26-41-24-22-39-20-18-36-34(38)37-19-21-40-23-25-42-27-29-44-33-15-11-31(12-16-33)8-5-6-17-35;1-2-3-4-5-16-6-8-17(9-7-16)21-15-14-20-13-12-19-11-10-18/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78);7-14H,1-6,15-28H2,(H4,48,50,60)(H4,49,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65);12-19H,5-11,20-32H2,1-4H3,(H,42,44)(H2,40,41,43);9-16H,2-8,17-29,35H2,1H3,(H2,36,37,38);6-9H,2-5,10-15,18H2,1H3
InChIKeySDHYDVACWIECEC-UHFFFAOYSA-N
XLogP20.26
TPSA1109.92 Ų
H-Bond Donors27
H-Bond Acceptors63
Rotatable Bonds134
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003919.46
LogP ≤ 520.26
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine with MolForge

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Related Compounds

2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
CID 121385483
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 121385581
tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
CID 134214240
tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate
CID 121313410
2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 25026945
tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate
CID 169109725
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586
3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
CID 87145424
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate
CID 158545866
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine?
The IUPAC name of 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine (CID 160802926) is 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine?
The canonical SMILES for 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine is CC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.CCCCCc1ccc(OCCOCCOCCN)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCN)cc2)cc1.CCCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1.N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine?
The InChIKey is SDHYDVACWIECEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80Cl2N16O13.C45H64Cl2N16O9.C39H63N3O9.C34H55N3O7.C17H29NO3/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40;46-35-39(50)60-37(48)33(58-35)41(64)62-43(52)54-15-3-1-5-29-7-11-31(12-8-29)71-27-25-69-23-21-67-19-17-56-45(66)57-18-20-68-22-24-70-26-28-72-32-13-9-30(10-14-32)6-2-4-16-55-44(53)63-42(65)34-38(49)61-40(51)36(47)59-34;1-5-6-7-10-33-12-16-35(17-13-33)49-31-29-47-27-25-45-23-21-40-37(43)41-22-24-46-26-28-48-30-32-50-36-18-14-34(15-19-36)11-8-9-20-42-38(44)51-39(2,3)4;1-2-3-4-7-30-9-13-32(14-10-30)43-28-26-41-24-22-39-20-18-36-34(38)37-19-21-40-23-25-42-27-29-44-33-15-11-31(12-16-33)8-5-6-17-35;1-2-3-4-5-16-6-8-17(9-7-16)21-15-14-20-13-12-19-11-10-18/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78);7-14H,1-6,15-28H2,(H4,48,50,60)(H4,49,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65);12-19H,5-11,20-32H2,1-4H3,(H,42,44)(H2,40,41,43);9-16H,2-8,17-29,35H2,1H3,(H2,36,37,38);6-9H,2-5,10-15,18H2,1H3.
What are the key properties of 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine?
1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine has a molecular weight of 3919.46 g/mol, XLogP of 20.26, 134 rotatable bonds, 27 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 160802926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).