bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C336H414N23O55P3S4 — CID 157462710

IUPACbis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1)N(C(C)C)C(C)C
InChIInChI=1S/2C59H76N5O9PS.C56H70N3O8P.2C55H66N4O10S.C52H60N2O9/c2*1-40(2)64(41(3)4)74(72-35-34-60-8)73-51-36-47(38-71-59(44-16-12-11-13-17-44,45-24-29-49(69-9)30-25-45)46-26-31-50(70-10)32-27-46)62(37-51)54(66)33-28-48(65)18-14-15-19-53-55-52(39-75-53)63(57(68)61-55)56(67)42-20-22-43(23-21-42)58(5,6)7;1-40(2)59(41(3)4)68(66-34-33-57-6)67-53-37-49(39-65-56(46-17-13-12-14-18-46,47-24-29-50(62-7)30-25-47)48-26-31-51(63-8)32-27-48)58(38-53)55(61)20-16-11-10-15-19-54(60)42(5)43-21-22-45-36-52(64-9)28-23-44(45)35-43;2*1-54(2,3)37-18-16-36(17-19-37)52(64)59-46-35-70-47(51(46)57-53(59)65)15-11-10-14-42(60)24-30-49(62)58-33-45(69-50(63)31-29-48(61)56-4)32-41(58)34-68-55(38-12-8-7-9-13-38,39-20-25-43(66-5)26-21-39)40-22-27-44(67-6)28-23-40;1-36(37-17-18-39-32-46(61-5)24-19-38(39)31-37)48(55)15-11-6-7-12-16-50(57)54-34-47(63-51(58)30-29-49(56)53-2)33-43(54)35-62-52(40-13-9-8-10-14-40,41-20-25-44(59-3)26-21-41)42-22-27-45(60-4)28-23-42/h2*11-13,16-17,20-27,29-32,40-41,47,51-53,55H,14-15,18-19,28,33-39H2,1-7,9-10H3,(H,61,68);12-14,17-18,21-32,35-36,40-42,49,53H,10-11,15-16,19-20,33-34,37-39H2,1-5,7-9H3;2*7-9,12-13,16-23,25-28,41,45-47,51H,10-11,14-15,24,29-35H2,1-6H3,(H,56,61)(H,57,65);8-10,13-14,17-28,31-32,36,43,47H,6-7,11-12,15-16,29-30,33-35H2,1-5H3,(H,53,56)/t2*47-,51+,52-,53-,55-,74?;42-,49-,53+,68?;2*41-,45+,46-,47-,51-;36-,43-,47+/m000000/s1
InChIKeyBUCRQGWWQMOKOF-UFLSVNKSSA-N
MW5876.30 g/mol
LogP59.45
Rot. Bonds140

About bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 157462710) has the molecular formula C336H414N23O55P3S4 and a molecular weight of 5876.30 g/mol. Its IUPAC name is bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID157462710
Molecular FormulaC336H414N23O55P3S4
Molecular Weight5876.30 g/mol
Exact Mass5871.84
IUPAC Namebis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1)N(C(C)C)C(C)C
InChIInChI=1S/2C59H76N5O9PS.C56H70N3O8P.2C55H66N4O10S.C52H60N2O9/c2*1-40(2)64(41(3)4)74(72-35-34-60-8)73-51-36-47(38-71-59(44-16-12-11-13-17-44,45-24-29-49(69-9)30-25-45)46-26-31-50(70-10)32-27-46)62(37-51)54(66)33-28-48(65)18-14-15-19-53-55-52(39-75-53)63(57(68)61-55)56(67)42-20-22-43(23-21-42)58(5,6)7;1-40(2)59(41(3)4)68(66-34-33-57-6)67-53-37-49(39-65-56(46-17-13-12-14-18-46,47-24-29-50(62-7)30-25-47)48-26-31-51(63-8)32-27-48)58(38-53)55(61)20-16-11-10-15-19-54(60)42(5)43-21-22-45-36-52(64-9)28-23-44(45)35-43;2*1-54(2,3)37-18-16-36(17-19-37)52(64)59-46-35-70-47(51(46)57-53(59)65)15-11-10-14-42(60)24-30-49(62)58-33-45(69-50(63)31-29-48(61)56-4)32-41(58)34-68-55(38-12-8-7-9-13-38,39-20-25-43(66-5)26-21-39)40-22-27-44(67-6)28-23-40;1-36(37-17-18-39-32-46(61-5)24-19-38(39)31-37)48(55)15-11-6-7-12-16-50(57)54-34-47(63-51(58)30-29-49(56)53-2)33-43(54)35-62-52(40-13-9-8-10-14-40,41-20-25-44(59-3)26-21-41)42-22-27-45(60-4)28-23-42/h2*11-13,16-17,20-27,29-32,40-41,47,51-53,55H,14-15,18-19,28,33-39H2,1-7,9-10H3,(H,61,68);12-14,17-18,21-32,35-36,40-42,49,53H,10-11,15-16,19-20,33-34,37-39H2,1-5,7-9H3;2*7-9,12-13,16-23,25-28,41,45-47,51H,10-11,14-15,24,29-35H2,1-6H3,(H,56,61)(H,57,65);8-10,13-14,17-28,31-32,36,43,47H,6-7,11-12,15-16,29-30,33-35H2,1-5H3,(H,53,56)/t2*47-,51+,52-,53-,55-,74?;42-,49-,53+,68?;2*41-,45+,46-,47-,51-;36-,43-,47+/m000000/s1
InChIKeyBUCRQGWWQMOKOF-UFLSVNKSSA-N
XLogP59.45
TPSA850.90 Ų
H-Bond Donors7
H-Bond Acceptors62
Rotatable Bonds140
Heavy Atoms421
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005876.30
LogP ≤ 559.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1062

Analyze bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide
CID 59582429
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159676617
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069376
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide
CID 158793698
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide
CID 158435202
(2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89347500
3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(2,4-dinitroanilino)hexanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 176832237
[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 159758556
[(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 160926943
[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 160740828
[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
CID 159197270

Frequently Asked Questions

What is the IUPAC name of bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 157462710) is bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)C1)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1)N(C(C)C)C(C)C.
What is the InChIKey of bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is BUCRQGWWQMOKOF-UFLSVNKSSA-N. The full InChI is InChI=1S/2C59H76N5O9PS.C56H70N3O8P.2C55H66N4O10S.C52H60N2O9/c2*1-40(2)64(41(3)4)74(72-35-34-60-8)73-51-36-47(38-71-59(44-16-12-11-13-17-44,45-24-29-49(69-9)30-25-45)46-26-31-50(70-10)32-27-46)62(37-51)54(66)33-28-48(65)18-14-15-19-53-55-52(39-75-53)63(57(68)61-55)56(67)42-20-22-43(23-21-42)58(5,6)7;1-40(2)59(41(3)4)68(66-34-33-57-6)67-53-37-49(39-65-56(46-17-13-12-14-18-46,47-24-29-50(62-7)30-25-47)48-26-31-51(63-8)32-27-48)58(38-53)55(61)20-16-11-10-15-19-54(60)42(5)43-21-22-45-36-52(64-9)28-23-44(45)35-43;2*1-54(2,3)37-18-16-36(17-19-37)52(64)59-46-35-70-47(51(46)57-53(59)65)15-11-10-14-42(60)24-30-49(62)58-33-45(69-50(63)31-29-48(61)56-4)32-41(58)34-68-55(38-12-8-7-9-13-38,39-20-25-43(66-5)26-21-39)40-22-27-44(67-6)28-23-40;1-36(37-17-18-39-32-46(61-5)24-19-38(39)31-37)48(55)15-11-6-7-12-16-50(57)54-34-47(63-51(58)30-29-49(56)53-2)33-43(54)35-62-52(40-13-9-8-10-14-40,41-20-25-44(59-3)26-21-41)42-22-27-45(60-4)28-23-42/h2*11-13,16-17,20-27,29-32,40-41,47,51-53,55H,14-15,18-19,28,33-39H2,1-7,9-10H3,(H,61,68);12-14,17-18,21-32,35-36,40-42,49,53H,10-11,15-16,19-20,33-34,37-39H2,1-5,7-9H3;2*7-9,12-13,16-23,25-28,41,45-47,51H,10-11,14-15,24,29-35H2,1-6H3,(H,56,61)(H,57,65);8-10,13-14,17-28,31-32,36,43,47H,6-7,11-12,15-16,29-30,33-35H2,1-5H3,(H,53,56)/t2*47-,51+,52-,53-,55-,74?;42-,49-,53+,68?;2*41-,45+,46-,47-,51-;36-,43-,47+/m000000/s1.
What are the key properties of bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 5876.30 g/mol, XLogP of 59.45, 140 rotatable bonds, 7 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 157462710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).