5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide

C235H363ClN16O40P2 — CID 158975736

IUPAC5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N.CCC1CC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](O)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)O)C(OC(=O)c2ccccc2)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C85H135N6O13P.C75H116N4O13.C45H64N4O7.C21H30O6.C9H18ClN2OP/c1-15-68-56-79(66(11)62(7)64(68)9)99-53-31-28-40-81(94)89-77(38-26-30-51-87-80(93)39-27-32-54-100-84-67(12)63(8)65(10)78(16-2)103-84)83(96)88-52-29-20-24-37-73(92)36-23-17-18-25-41-82(95)90-58-76(104-105(102-55-33-50-86)91(60(3)4)61(5)6)57-72(90)59-101-85(69-34-21-19-22-35-69,70-42-46-74(97-13)47-43-70)71-44-48-75(98-14)49-45-71;1-11-67-54(5)52(3)56(7)73(91-67)88-47-27-23-34-69(82)76-45-26-22-33-66(78-70(83)35-24-28-48-89-74-57(8)53(4)55(6)68(12-2)92-74)72(85)77-46-25-16-20-32-62(80)31-19-13-14-21-36-71(84)79-50-63(81)49-61(79)51-90-75(58-29-17-15-18-30-58,59-37-41-64(86-9)42-38-59)60-39-43-65(87-10)44-40-60;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-4-17-14(2)15(3)19(27-20(24)16-10-6-5-7-11-16)21(26-17)25-13-9-8-12-18(22)23;1-8(2)12(9(3)4)14(10)13-7-5-6-11/h19,21-22,34-35,42-49,60-68,72,76-79,84H,15-18,20,23-33,36-41,51-59H2,1-14H3,(H,87,93)(H,88,96)(H,89,94);15,17-18,29-30,37-44,52-57,61,63,66-68,73-74,81H,11-14,16,19-28,31-36,45-51H2,1-10H3,(H,76,82)(H,77,85)(H,78,83);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5-7,10-11,14-15,17,19,21H,4,8-9,12-13H2,1-3H3,(H,22,23);8-9H,5,7H2,1-4H3/t62?,63?,64?,65?,66?,67?,68?,72-,76+,77-,78?,79?,84?,105?;52?,53?,54?,55?,56?,57?,61-,63+,66-,67?,68?,73?,74?;37-,39+,42-;;/m000../s1
InChIKeyJOJGKRGGAPAHAM-UZKKJLTKSA-N
MW4149.96 g/mol
LogP42.96
Rot. Bonds133

About 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide

5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide (PubChem CID 158975736) has the molecular formula C235H363ClN16O40P2 and a molecular weight of 4149.96 g/mol. Its IUPAC name is 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide.

Molecular Properties

Compound Name5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide
PubChem CID158975736
Molecular FormulaC235H363ClN16O40P2
Molecular Weight4149.96 g/mol
Exact Mass4146.60
IUPAC Name5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N.CCC1CC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](O)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)O)C(OC(=O)c2ccccc2)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C85H135N6O13P.C75H116N4O13.C45H64N4O7.C21H30O6.C9H18ClN2OP/c1-15-68-56-79(66(11)62(7)64(68)9)99-53-31-28-40-81(94)89-77(38-26-30-51-87-80(93)39-27-32-54-100-84-67(12)63(8)65(10)78(16-2)103-84)83(96)88-52-29-20-24-37-73(92)36-23-17-18-25-41-82(95)90-58-76(104-105(102-55-33-50-86)91(60(3)4)61(5)6)57-72(90)59-101-85(69-34-21-19-22-35-69,70-42-46-74(97-13)47-43-70)71-44-48-75(98-14)49-45-71;1-11-67-54(5)52(3)56(7)73(91-67)88-47-27-23-34-69(82)76-45-26-22-33-66(78-70(83)35-24-28-48-89-74-57(8)53(4)55(6)68(12-2)92-74)72(85)77-46-25-16-20-32-62(80)31-19-13-14-21-36-71(84)79-50-63(81)49-61(79)51-90-75(58-29-17-15-18-30-58,59-37-41-64(86-9)42-38-59)60-39-43-65(87-10)44-40-60;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-4-17-14(2)15(3)19(27-20(24)16-10-6-5-7-11-16)21(26-17)25-13-9-8-12-18(22)23;1-8(2)12(9(3)4)14(10)13-7-5-6-11/h19,21-22,34-35,42-49,60-68,72,76-79,84H,15-18,20,23-33,36-41,51-59H2,1-14H3,(H,87,93)(H,88,96)(H,89,94);15,17-18,29-30,37-44,52-57,61,63,66-68,73-74,81H,11-14,16,19-28,31-36,45-51H2,1-10H3,(H,76,82)(H,77,85)(H,78,83);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5-7,10-11,14-15,17,19,21H,4,8-9,12-13H2,1-3H3,(H,22,23);8-9H,5,7H2,1-4H3/t62?,63?,64?,65?,66?,67?,68?,72-,76+,77-,78?,79?,84?,105?;52?,53?,54?,55?,56?,57?,61-,63+,66-,67?,68?,73?,74?;37-,39+,42-;;/m000../s1
InChIKeyJOJGKRGGAPAHAM-UZKKJLTKSA-N
XLogP42.96
TPSA719.83 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds133
Heavy Atoms294
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004149.96
LogP ≤ 542.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Analyze 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide?
The IUPAC name of 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide (CID 158975736) is 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide.
What is the SMILES notation for 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide?
The canonical SMILES for 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide is CC(C)N(C(C)C)P(Cl)OCCC#N.CCC1CC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](O)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.CCC1OC(OCCCCC(=O)O)C(OC(=O)c2ccccc2)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide?
The InChIKey is JOJGKRGGAPAHAM-UZKKJLTKSA-N. The full InChI is InChI=1S/C85H135N6O13P.C75H116N4O13.C45H64N4O7.C21H30O6.C9H18ClN2OP/c1-15-68-56-79(66(11)62(7)64(68)9)99-53-31-28-40-81(94)89-77(38-26-30-51-87-80(93)39-27-32-54-100-84-67(12)63(8)65(10)78(16-2)103-84)83(96)88-52-29-20-24-37-73(92)36-23-17-18-25-41-82(95)90-58-76(104-105(102-55-33-50-86)91(60(3)4)61(5)6)57-72(90)59-101-85(69-34-21-19-22-35-69,70-42-46-74(97-13)47-43-70)71-44-48-75(98-14)49-45-71;1-11-67-54(5)52(3)56(7)73(91-67)88-47-27-23-34-69(82)76-45-26-22-33-66(78-70(83)35-24-28-48-89-74-57(8)53(4)55(6)68(12-2)92-74)72(85)77-46-25-16-20-32-62(80)31-19-13-14-21-36-71(84)79-50-63(81)49-61(79)51-90-75(58-29-17-15-18-30-58,59-37-41-64(86-9)42-38-59)60-39-43-65(87-10)44-40-60;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-4-17-14(2)15(3)19(27-20(24)16-10-6-5-7-11-16)21(26-17)25-13-9-8-12-18(22)23;1-8(2)12(9(3)4)14(10)13-7-5-6-11/h19,21-22,34-35,42-49,60-68,72,76-79,84H,15-18,20,23-33,36-41,51-59H2,1-14H3,(H,87,93)(H,88,96)(H,89,94);15,17-18,29-30,37-44,52-57,61,63,66-68,73-74,81H,11-14,16,19-28,31-36,45-51H2,1-10H3,(H,76,82)(H,77,85)(H,78,83);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5-7,10-11,14-15,17,19,21H,4,8-9,12-13H2,1-3H3,(H,22,23);8-9H,5,7H2,1-4H3/t62?,63?,64?,65?,66?,67?,68?,72-,76+,77-,78?,79?,84?,105?;52?,53?,54?,55?,56?,57?,61-,63+,66-,67?,68?,73?,74?;37-,39+,42-;;/m000../s1.
What are the key properties of 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide?
5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide has a molecular weight of 4149.96 g/mol, XLogP of 42.96, 133 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide is sourced from PubChem (CID 158975736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).