bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide

C280H461N45O48 — CID 157239579

IUPACbis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/2C72H117N11O12.C71H116N12O12.C65H111N11O12/c2*1-17-47(8)65(81(14)71(92)63(45(4)5)79-70(91)64(46(6)7)80(12)13)59(94-15)42-61(87)83-36-22-27-56(83)66(95-16)49(10)57(84)41-54(39-50-24-19-18-20-25-50)68(89)76-43-51-29-31-55(32-30-51)77-69(90)52(26-21-34-75-72(73)93)40-58(85)62(44(2)3)78-60(86)28-23-35-82-37-33-53(38-48(82)9)67(88)74-11;1-17-46(8)64(81(14)70(92)62(44(4)5)79-69(91)63(45(6)7)80(12)13)58(94-15)41-60(87)83-35-21-25-55(83)65(95-16)48(10)56(84)40-52(38-54-24-18-19-32-74-54)67(89)76-42-49-27-29-53(30-28-49)77-68(90)50(23-20-33-75-71(72)93)39-57(85)61(43(2)3)78-59(86)26-22-34-82-36-31-51(37-47(82)9)66(88)73-11;1-17-42(8)59(74(14)64(85)57(40(4)5)72-63(84)58(41(6)7)73(12)13)52(87-15)37-55(81)76-33-19-22-49(76)60(88-16)44(10)50(77)28-29-53(79)69-38-45-24-26-48(27-25-45)70-62(83)46(21-18-31-68-65(66)86)36-51(78)56(39(2)3)71-54(80)23-20-32-75-34-30-47(35-43(75)9)61(82)67-11/h2*18-20,24-25,29-32,44-49,52-54,56,59,62-66H,17,21-23,26-28,33-43H2,1-16H3,(H,74,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,73,75,93);18-19,24,27-30,32,43-48,50-52,55,58,61-65H,17,20-23,25-26,31,33-42H2,1-16H3,(H,73,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,72,75,93);24-27,39-44,46-47,49,52,56-60H,17-23,28-38H2,1-16H3,(H,67,82)(H,69,79)(H,70,83)(H,71,80)(H,72,84)(H3,66,68,86)/t2*47-,48?,49-,52+,53?,54+,56-,59+,62-,63-,64-,65-,66+;46-,47?,48-,50+,51?,52+,55-,58+,61-,62-,63-,64-,65+;42-,43?,44-,46?,47?,49-,52+,56-,57-,58-,59-,60+/m0000/s1
InChIKeyAVAVMWGOQCRAAG-MCPOXZOUSA-N
MW5226.04 g/mol
LogP23.92
Rot. Bonds158

About bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide

bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide (PubChem CID 157239579) has the molecular formula C280H461N45O48 and a molecular weight of 5226.04 g/mol. Its IUPAC name is bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Namebis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide
PubChem CID157239579
Molecular FormulaC280H461N45O48
Molecular Weight5226.04 g/mol
Exact Mass5222.50
IUPAC Namebis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/2C72H117N11O12.C71H116N12O12.C65H111N11O12/c2*1-17-47(8)65(81(14)71(92)63(45(4)5)79-70(91)64(46(6)7)80(12)13)59(94-15)42-61(87)83-36-22-27-56(83)66(95-16)49(10)57(84)41-54(39-50-24-19-18-20-25-50)68(89)76-43-51-29-31-55(32-30-51)77-69(90)52(26-21-34-75-72(73)93)40-58(85)62(44(2)3)78-60(86)28-23-35-82-37-33-53(38-48(82)9)67(88)74-11;1-17-46(8)64(81(14)70(92)62(44(4)5)79-69(91)63(45(6)7)80(12)13)58(94-15)41-60(87)83-35-21-25-55(83)65(95-16)48(10)56(84)40-52(38-54-24-18-19-32-74-54)67(89)76-42-49-27-29-53(30-28-49)77-68(90)50(23-20-33-75-71(72)93)39-57(85)61(43(2)3)78-59(86)26-22-34-82-36-31-51(37-47(82)9)66(88)73-11;1-17-42(8)59(74(14)64(85)57(40(4)5)72-63(84)58(41(6)7)73(12)13)52(87-15)37-55(81)76-33-19-22-49(76)60(88-16)44(10)50(77)28-29-53(79)69-38-45-24-26-48(27-25-45)70-62(83)46(21-18-31-68-65(66)86)36-51(78)56(39(2)3)71-54(80)23-20-32-75-34-30-47(35-43(75)9)61(82)67-11/h2*18-20,24-25,29-32,44-49,52-54,56,59,62-66H,17,21-23,26-28,33-43H2,1-16H3,(H,74,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,73,75,93);18-19,24,27-30,32,43-48,50-52,55,58,61-65H,17,20-23,25-26,31,33-42H2,1-16H3,(H,73,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,72,75,93);24-27,39-44,46-47,49,52,56-60H,17-23,28-38H2,1-16H3,(H,67,82)(H,69,79)(H,70,83)(H,71,80)(H,72,84)(H3,66,68,86)/t2*47-,48?,49-,52+,53?,54+,56-,59+,62-,63-,64-,65-,66+;46-,47?,48-,50+,51?,52+,55-,58+,61-,62-,63-,64-,65+;42-,43?,44-,46?,47?,49-,52+,56-,57-,58-,59-,60+/m0000/s1
InChIKeyAVAVMWGOQCRAAG-MCPOXZOUSA-N
XLogP23.92
TPSA1214.17 Ų
H-Bond Donors28
H-Bond Acceptors57
Rotatable Bonds158
Heavy Atoms373
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005226.04
LogP ≤ 523.92
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1057

Analyze bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide with MolForge

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What is the IUPAC name of bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The IUPAC name of bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide (CID 157239579) is bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The canonical SMILES for bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The InChIKey is AVAVMWGOQCRAAG-MCPOXZOUSA-N. The full InChI is InChI=1S/2C72H117N11O12.C71H116N12O12.C65H111N11O12/c2*1-17-47(8)65(81(14)71(92)63(45(4)5)79-70(91)64(46(6)7)80(12)13)59(94-15)42-61(87)83-36-22-27-56(83)66(95-16)49(10)57(84)41-54(39-50-24-19-18-20-25-50)68(89)76-43-51-29-31-55(32-30-51)77-69(90)52(26-21-34-75-72(73)93)40-58(85)62(44(2)3)78-60(86)28-23-35-82-37-33-53(38-48(82)9)67(88)74-11;1-17-46(8)64(81(14)70(92)62(44(4)5)79-69(91)63(45(6)7)80(12)13)58(94-15)41-60(87)83-35-21-25-55(83)65(95-16)48(10)56(84)40-52(38-54-24-18-19-32-74-54)67(89)76-42-49-27-29-53(30-28-49)77-68(90)50(23-20-33-75-71(72)93)39-57(85)61(43(2)3)78-59(86)26-22-34-82-36-31-51(37-47(82)9)66(88)73-11;1-17-42(8)59(74(14)64(85)57(40(4)5)72-63(84)58(41(6)7)73(12)13)52(87-15)37-55(81)76-33-19-22-49(76)60(88-16)44(10)50(77)28-29-53(79)69-38-45-24-26-48(27-25-45)70-62(83)46(21-18-31-68-65(66)86)36-51(78)56(39(2)3)71-54(80)23-20-32-75-34-30-47(35-43(75)9)61(82)67-11/h2*18-20,24-25,29-32,44-49,52-54,56,59,62-66H,17,21-23,26-28,33-43H2,1-16H3,(H,74,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,73,75,93);18-19,24,27-30,32,43-48,50-52,55,58,61-65H,17,20-23,25-26,31,33-42H2,1-16H3,(H,73,88)(H,76,89)(H,77,90)(H,78,86)(H,79,91)(H3,72,75,93);24-27,39-44,46-47,49,52,56-60H,17-23,28-38H2,1-16H3,(H,67,82)(H,69,79)(H,70,83)(H,71,80)(H,72,84)(H3,66,68,86)/t2*47-,48?,49-,52+,53?,54+,56-,59+,62-,63-,64-,65-,66+;46-,47?,48-,50+,51?,52+,55-,58+,61-,62-,63-,64-,65+;42-,43?,44-,46?,47?,49-,52+,56-,57-,58-,59-,60+/m0000/s1.
What are the key properties of bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide has a molecular weight of 5226.04 g/mol, XLogP of 23.92, 158 rotatable bonds, 28 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide);1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 157239579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).