(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C312H406N52O40 — CID 159691676

IUPAC(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C66H88N10O8.C64H78N12O8.C64H76N10O8.C60H88N10O8.C58H76N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50;1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48;1-41(65-3)59(77)67-51-39-71(35-33-49-29-31-53(73(49)63(51)81)61(79)69-57(45-17-9-5-10-18-45)46-19-11-6-12-20-46)55(75)37-43-25-27-44(28-26-43)38-56(76)72-36-34-50-30-32-54(74(50)64(82)52(40-72)68-60(78)42(2)66-4)62(80)70-58(47-21-13-7-14-22-47)48-23-15-8-16-24-48;1-39(61-3)55(73)65-49-37-67(35-33-43-29-31-51(69(43)59(49)77)57(75)63-47-25-17-21-41-19-13-15-23-45(41)47)53(71)27-11-9-7-5-6-8-10-12-28-54(72)68-36-34-44-30-32-52(70(44)60(78)50(38-68)66-56(74)40(2)62-4)58(76)64-48-26-18-22-42-20-14-16-24-46(42)48;1-35(59-3)53(71)63-47-33-65(29-27-41-23-25-49(67(41)57(47)75)55(73)61-45-17-9-13-39-11-5-7-15-43(39)45)51(69)31-37-19-21-38(22-20-37)32-52(70)66-30-28-42-24-26-50(68(42)58(76)48(34-66)64-54(72)36(2)60-4)56(74)62-46-18-10-14-40-12-6-8-16-44(40)46/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82);5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80);5-28,41-42,49-54,57-58,65-66H,29-40H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80);13-16,19-20,23-24,39-40,43-44,47-52,61-62H,5-12,17-18,21-22,25-38H2,1-4H3,(H,63,75)(H,64,76)(H,65,73)(H,66,74);5-8,11-12,15-16,19-22,35-36,41-42,45-50,59-60H,9-10,13-14,17-18,23-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)/t45-,46-,51+,52+,53-,54-,55-,56?;2*41-,42-,49+,50+,51-,52-,53-,54?;39-,40-,43+,44+,47+,48+,49-,50-,51-,52?;35-,36-,41+,42+,45+,46+,47-,48-,49-,50?/m00000/s1
InChIKeyMWMMUFRFVFKAFM-KDYUFPSMSA-N
MW5525.00 g/mol
LogP21.43
Rot. Bonds96

About (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 159691676) has the molecular formula C312H406N52O40 and a molecular weight of 5525.00 g/mol. Its IUPAC name is (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID159691676
Molecular FormulaC312H406N52O40
Molecular Weight5525.00 g/mol
Exact Mass5521.13
IUPAC Name(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C66H88N10O8.C64H78N12O8.C64H76N10O8.C60H88N10O8.C58H76N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50;1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48;1-41(65-3)59(77)67-51-39-71(35-33-49-29-31-53(73(49)63(51)81)61(79)69-57(45-17-9-5-10-18-45)46-19-11-6-12-20-46)55(75)37-43-25-27-44(28-26-43)38-56(76)72-36-34-50-30-32-54(74(50)64(82)52(40-72)68-60(78)42(2)66-4)62(80)70-58(47-21-13-7-14-22-47)48-23-15-8-16-24-48;1-39(61-3)55(73)65-49-37-67(35-33-43-29-31-51(69(43)59(49)77)57(75)63-47-25-17-21-41-19-13-15-23-45(41)47)53(71)27-11-9-7-5-6-8-10-12-28-54(72)68-36-34-44-30-32-52(70(44)60(78)50(38-68)66-56(74)40(2)62-4)58(76)64-48-26-18-22-42-20-14-16-24-46(42)48;1-35(59-3)53(71)63-47-33-65(29-27-41-23-25-49(67(41)57(47)75)55(73)61-45-17-9-13-39-11-5-7-15-43(39)45)51(69)31-37-19-21-38(22-20-37)32-52(70)66-30-28-42-24-26-50(68(42)58(76)48(34-66)64-54(72)36(2)60-4)56(74)62-46-18-10-14-40-12-6-8-16-44(40)46/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82);5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80);5-28,41-42,49-54,57-58,65-66H,29-40H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80);13-16,19-20,23-24,39-40,43-44,47-52,61-62H,5-12,17-18,21-22,25-38H2,1-4H3,(H,63,75)(H,64,76)(H,65,73)(H,66,74);5-8,11-12,15-16,19-22,35-36,41-42,45-50,59-60H,9-10,13-14,17-18,23-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)/t45-,46-,51+,52+,53-,54-,55-,56?;2*41-,42-,49+,50+,51-,52-,53-,54?;39-,40-,43+,44+,47+,48+,49-,50-,51-,52?;35-,36-,41+,42+,45+,46+,47-,48-,49-,50?/m00000/s1
InChIKeyMWMMUFRFVFKAFM-KDYUFPSMSA-N
XLogP21.43
TPSA1132.56 Ų
H-Bond Donors32
H-Bond Acceptors50
Rotatable Bonds96
Heavy Atoms404
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005525.00
LogP ≤ 521.43
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1050

Analyze (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Related Compounds

(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 158589277
(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 147341138
(5S,8S,10aR)-N-benzhydryl-3-[2-(2,4-difluorophenyl)acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 159149012
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(5S,8S,10aR)-N-benzhydryl-3-(3-methylbutanoyl)-6-oxo-5-[[(2S)-2-(trideuteriomethylamino)propanoyl]amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 169446424
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5S,8S,10aR)-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790096
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118

Frequently Asked Questions

What is the IUPAC name of (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 159691676) is (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is MWMMUFRFVFKAFM-KDYUFPSMSA-N. The full InChI is InChI=1S/C66H88N10O8.C64H78N12O8.C64H76N10O8.C60H88N10O8.C58H76N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50;1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48;1-41(65-3)59(77)67-51-39-71(35-33-49-29-31-53(73(49)63(51)81)61(79)69-57(45-17-9-5-10-18-45)46-19-11-6-12-20-46)55(75)37-43-25-27-44(28-26-43)38-56(76)72-36-34-50-30-32-54(74(50)64(82)52(40-72)68-60(78)42(2)66-4)62(80)70-58(47-21-13-7-14-22-47)48-23-15-8-16-24-48;1-39(61-3)55(73)65-49-37-67(35-33-43-29-31-51(69(43)59(49)77)57(75)63-47-25-17-21-41-19-13-15-23-45(41)47)53(71)27-11-9-7-5-6-8-10-12-28-54(72)68-36-34-44-30-32-52(70(44)60(78)50(38-68)66-56(74)40(2)62-4)58(76)64-48-26-18-22-42-20-14-16-24-46(42)48;1-35(59-3)53(71)63-47-33-65(29-27-41-23-25-49(67(41)57(47)75)55(73)61-45-17-9-13-39-11-5-7-15-43(39)45)51(69)31-37-19-21-38(22-20-37)32-52(70)66-30-28-42-24-26-50(68(42)58(76)48(34-66)64-54(72)36(2)60-4)56(74)62-46-18-10-14-40-12-6-8-16-44(40)46/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82);5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80);5-28,41-42,49-54,57-58,65-66H,29-40H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80);13-16,19-20,23-24,39-40,43-44,47-52,61-62H,5-12,17-18,21-22,25-38H2,1-4H3,(H,63,75)(H,64,76)(H,65,73)(H,66,74);5-8,11-12,15-16,19-22,35-36,41-42,45-50,59-60H,9-10,13-14,17-18,23-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)/t45-,46-,51+,52+,53-,54-,55-,56?;2*41-,42-,49+,50+,51-,52-,53-,54?;39-,40-,43+,44+,47+,48+,49-,50-,51-,52?;35-,36-,41+,42+,45+,46+,47-,48-,49-,50?/m00000/s1.
What are the key properties of (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 5525.00 g/mol, XLogP of 21.43, 96 rotatable bonds, 32 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[12-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(5S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 159691676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).