bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide

C188H321N23O80 — CID 158940540

IUPACbis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide
SMILESCC(=O)CC1C(OCCOCCOCCNC(=O)CN(C(=O)C(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)C2CCC(OC(C)(C)C)CC2)C(C)C(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O
InChIInChI=1S/C64H113N7O30.2C62H104N8O25/c1-37(75)32-43-52(80)53(81)45(34-72)98-61(43)95-29-26-92-23-21-90-18-15-66-49(79)33-71(38(2)58(86)67-16-19-91-22-25-94-28-31-97-63-51(69-40(4)77)57(85)55(83)47(36-74)100-63)60(88)44(70-59(87)41-8-10-42(11-9-41)101-64(5,6)7)12-13-48(78)65-14-17-89-20-24-93-27-30-96-62-50(68-39(3)76)56(84)54(82)46(35-73)99-62;2*1-35(74)67-49-44(28-41(32-71)52(79)55(49)82)90-24-21-87-18-15-63-47(77)30-70(31-48(78)64-16-19-88-22-25-91-60-50(68-36(2)75)56(83)53(80)45(33-72)93-60)43(27-38-7-9-39(10-8-38)29-66-58(85)40-11-13-42(14-12-40)95-62(4,5)6)59(86)65-17-20-89-23-26-92-61-51(69-37(3)76)57(84)54(81)46(34-73)94-61/h38,41-47,50-57,61-63,72-74,80-85H,8-36H2,1-7H3,(H,65,78)(H,66,79)(H,67,86)(H,68,76)(H,69,77)(H,70,87);2*7-10,40-46,49-57,60-61,71-73,79-84H,11-34H2,1-6H3,(H,63,77)(H,64,78)(H,65,86)(H,66,85)(H,67,74)(H,68,75)(H,69,76)
InChIKeyJKEOGUYXZJNCKQ-UHFFFAOYSA-N
MW4183.72 g/mol
LogP-19.07
Rot. Bonds126

About bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide

bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide (PubChem CID 158940540) has the molecular formula C188H321N23O80 and a molecular weight of 4183.72 g/mol. Its IUPAC name is bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide.

Molecular Properties

Compound Namebis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide
PubChem CID158940540
Molecular FormulaC188H321N23O80
Molecular Weight4183.72 g/mol
Exact Mass4181.18
IUPAC Namebis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide
SMILESCC(=O)CC1C(OCCOCCOCCNC(=O)CN(C(=O)C(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)C2CCC(OC(C)(C)C)CC2)C(C)C(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O
InChIInChI=1S/C64H113N7O30.2C62H104N8O25/c1-37(75)32-43-52(80)53(81)45(34-72)98-61(43)95-29-26-92-23-21-90-18-15-66-49(79)33-71(38(2)58(86)67-16-19-91-22-25-94-28-31-97-63-51(69-40(4)77)57(85)55(83)47(36-74)100-63)60(88)44(70-59(87)41-8-10-42(11-9-41)101-64(5,6)7)12-13-48(78)65-14-17-89-20-24-93-27-30-96-62-50(68-39(3)76)56(84)54(82)46(35-73)99-62;2*1-35(74)67-49-44(28-41(32-71)52(79)55(49)82)90-24-21-87-18-15-63-47(77)30-70(31-48(78)64-16-19-88-22-25-91-60-50(68-36(2)75)56(83)53(80)45(33-72)93-60)43(27-38-7-9-39(10-8-38)29-66-58(85)40-11-13-42(14-12-40)95-62(4,5)6)59(86)65-17-20-89-23-26-92-61-51(69-37(3)76)57(84)54(81)46(34-73)94-61/h38,41-47,50-57,61-63,72-74,80-85H,8-36H2,1-7H3,(H,65,78)(H,66,79)(H,67,86)(H,68,76)(H,69,77)(H,70,87);2*7-10,40-46,49-57,60-61,71-73,79-84H,11-34H2,1-6H3,(H,63,77)(H,64,78)(H,65,86)(H,66,85)(H,67,74)(H,68,75)(H,69,76)
InChIKeyJKEOGUYXZJNCKQ-UHFFFAOYSA-N
XLogP-19.07
TPSA1458.20 Ų
H-Bond Donors47
H-Bond Acceptors82
Rotatable Bonds126
Heavy Atoms291
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004183.72
LogP ≤ 5-19.07
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1082

Computed Properties (RDKit)

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

Analyze bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide?
The IUPAC name of bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide (CID 158940540) is bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide.
What is the SMILES notation for bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide?
The canonical SMILES for bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide is CC(=O)CC1C(OCCOCCOCCNC(=O)CN(C(=O)C(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)C2CCC(OC(C)(C)C)CC2)C(C)C(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OC(C)(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.
What is the InChIKey of bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide?
The InChIKey is JKEOGUYXZJNCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H113N7O30.2C62H104N8O25/c1-37(75)32-43-52(80)53(81)45(34-72)98-61(43)95-29-26-92-23-21-90-18-15-66-49(79)33-71(38(2)58(86)67-16-19-91-22-25-94-28-31-97-63-51(69-40(4)77)57(85)55(83)47(36-74)100-63)60(88)44(70-59(87)41-8-10-42(11-9-41)101-64(5,6)7)12-13-48(78)65-14-17-89-20-24-93-27-30-96-62-50(68-39(3)76)56(84)54(82)46(35-73)99-62;2*1-35(74)67-49-44(28-41(32-71)52(79)55(49)82)90-24-21-87-18-15-63-47(77)30-70(31-48(78)64-16-19-88-22-25-91-60-50(68-36(2)75)56(83)53(80)45(33-72)93-60)43(27-38-7-9-39(10-8-38)29-66-58(85)40-11-13-42(14-12-40)95-62(4,5)6)59(86)65-17-20-89-23-26-92-61-51(69-37(3)76)57(84)54(81)46(34-73)94-61/h38,41-47,50-57,61-63,72-74,80-85H,8-36H2,1-7H3,(H,65,78)(H,66,79)(H,67,86)(H,68,76)(H,69,77)(H,70,87);2*7-10,40-46,49-57,60-61,71-73,79-84H,11-34H2,1-6H3,(H,63,77)(H,64,78)(H,65,86)(H,66,85)(H,67,74)(H,68,75)(H,69,76).
What are the key properties of bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide?
bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide has a molecular weight of 4183.72 g/mol, XLogP of -19.07, 126 rotatable bonds, 47 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[4-[2-[[2-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide);N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-N-[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-N-[2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]pentanediamide is sourced from PubChem (CID 158940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).