1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide

C219H354N32O37 — CID 157212461

IUPAC1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-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)C[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=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(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](CC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C74H118N10O13.C73H119N11O12.C72H117N11O12/c1-17-48(8)68(82(14)73(94)57(45(2)3)43-61(87)67(47(6)7)81(12)13)62(96-15)44-65(90)84-37-22-26-58(84)69(97-16)50(10)59(85)42-55(40-52-23-19-18-20-24-52)71(92)77-36-33-51-27-29-56(30-28-51)79-72(93)53(25-21-35-78-74(75)95)41-60(86)66(46(4)5)80-63(88)31-32-64(89)83-38-34-54(39-49(83)9)70(91)76-11;1-17-48(8)67(82(14)72(93)65(46(4)5)80-71(92)66(47(6)7)81(12)13)60(95-15)43-63(89)84-36-22-27-57(84)68(96-16)50(10)58(85)40-53(39-51-24-19-18-20-25-51)41-62(88)77-44-52-29-31-56(32-30-52)78-70(91)54(26-21-34-76-73(74)94)42-59(86)64(45(2)3)79-61(87)28-23-35-83-37-33-55(38-49(83)9)69(90)75-11;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/h18-20,23-24,27-30,45-50,53-55,57-58,62,66-69H,17,21-22,25-26,31-44H2,1-16H3,(H,76,91)(H,77,92)(H,79,93)(H,80,88)(H3,75,78,95);18-20,24-25,29-32,45-50,53-55,57,60,64-68H,17,21-23,26-28,33-44H2,1-16H3,(H,75,90)(H,77,88)(H,78,91)(H,79,87)(H,80,92)(H3,74,76,94);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)/t48-,49?,50-,53+,54?,55+,57-,58-,62+,66-,67-,68-,69+;48-,49?,50-,53+,54+,55?,57-,60+,64-,65-,66-,67-,68+;47-,48?,49-,52?,53?,54+,56-,59+,62-,63-,64-,65-,66+/m000/s1
InChIKeyASAQUTLPCWFMKD-NCSUGVRSSA-N
MW4027.43 g/mol
LogP20.54
Rot. Bonds122

About 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide

1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide (PubChem CID 157212461) has the molecular formula C219H354N32O37 and a molecular weight of 4027.43 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide
PubChem CID157212461
Molecular FormulaC219H354N32O37
Molecular Weight4027.43 g/mol
Exact Mass4024.68
IUPAC Name1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-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)C[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=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(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](CC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C74H118N10O13.C73H119N11O12.C72H117N11O12/c1-17-48(8)68(82(14)73(94)57(45(2)3)43-61(87)67(47(6)7)81(12)13)62(96-15)44-65(90)84-37-22-26-58(84)69(97-16)50(10)59(85)42-55(40-52-23-19-18-20-24-52)71(92)77-36-33-51-27-29-56(30-28-51)79-72(93)53(25-21-35-78-74(75)95)41-60(86)66(46(4)5)80-63(88)31-32-64(89)83-38-34-54(39-49(83)9)70(91)76-11;1-17-48(8)67(82(14)72(93)65(46(4)5)80-71(92)66(47(6)7)81(12)13)60(95-15)43-63(89)84-36-22-27-57(84)68(96-16)50(10)58(85)40-53(39-51-24-19-18-20-25-51)41-62(88)77-44-52-29-31-56(32-30-52)78-70(91)54(26-21-34-76-73(74)94)42-59(86)64(45(2)3)79-61(87)28-23-35-83-37-33-55(38-49(83)9)69(90)75-11;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/h18-20,23-24,27-30,45-50,53-55,57-58,62,66-69H,17,21-22,25-26,31-44H2,1-16H3,(H,76,91)(H,77,92)(H,79,93)(H,80,88)(H3,75,78,95);18-20,24-25,29-32,45-50,53-55,57,60,64-68H,17,21-23,26-28,33-44H2,1-16H3,(H,75,90)(H,77,88)(H,78,91)(H,79,87)(H,80,92)(H3,74,76,94);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)/t48-,49?,50-,53+,54?,55+,57-,58-,62+,66-,67-,68-,69+;48-,49?,50-,53+,54+,55?,57-,60+,64-,65-,66-,67-,68+;47-,48?,49-,52?,53?,54+,56-,59+,62-,63-,64-,65-,66+/m000/s1
InChIKeyASAQUTLPCWFMKD-NCSUGVRSSA-N
XLogP20.54
TPSA906.00 Ų
H-Bond Donors20
H-Bond Acceptors42
Rotatable Bonds122
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004027.43
LogP ≤ 520.54
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1042

Analyze 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-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]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide
CID 163478843
(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-oxobutanoyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-2-(trifluoromethyl)piperidine-4-carboxylate;(2,3,5,6-tetrafluoro-4-methylphenyl) 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 157171791
methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
CID 161386211
1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;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-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-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-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide
CID 162021012
8-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-oxobutanoyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 161020838
ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-oxobutanoyl]piperidine-4-carboxylate
CID 159830757
(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 159866158
4-[5-[[(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]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide
CID 161162119
(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-[2-[2-[2-(2-methyl-4-propanoylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxoheptanamide;(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 161294740
(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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]-1-methylpiperidin-1-ium-4-carboxylate
CID 158765993
(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-oxobutanoyl]-3-methylpiperidine-4-carboxylate
CID 159198765
(2R,4R)-1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-2-methylpiperidine-4-carboxamide
CID 146429148

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide (CID 157212461) is 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-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)C[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=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(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](CC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)Cc1ccccc1)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 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide?
The InChIKey is ASAQUTLPCWFMKD-NCSUGVRSSA-N. The full InChI is InChI=1S/C74H118N10O13.C73H119N11O12.C72H117N11O12/c1-17-48(8)68(82(14)73(94)57(45(2)3)43-61(87)67(47(6)7)81(12)13)62(96-15)44-65(90)84-37-22-26-58(84)69(97-16)50(10)59(85)42-55(40-52-23-19-18-20-24-52)71(92)77-36-33-51-27-29-56(30-28-51)79-72(93)53(25-21-35-78-74(75)95)41-60(86)66(46(4)5)80-63(88)31-32-64(89)83-38-34-54(39-49(83)9)70(91)76-11;1-17-48(8)67(82(14)72(93)65(46(4)5)80-71(92)66(47(6)7)81(12)13)60(95-15)43-63(89)84-36-22-27-57(84)68(96-16)50(10)58(85)40-53(39-51-24-19-18-20-25-51)41-62(88)77-44-52-29-31-56(32-30-52)78-70(91)54(26-21-34-76-73(74)94)42-59(86)64(45(2)3)79-61(87)28-23-35-83-37-33-55(38-49(83)9)69(90)75-11;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/h18-20,23-24,27-30,45-50,53-55,57-58,62,66-69H,17,21-22,25-26,31-44H2,1-16H3,(H,76,91)(H,77,92)(H,79,93)(H,80,88)(H3,75,78,95);18-20,24-25,29-32,45-50,53-55,57,60,64-68H,17,21-23,26-28,33-44H2,1-16H3,(H,75,90)(H,77,88)(H,78,91)(H,79,87)(H,80,92)(H3,74,76,94);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)/t48-,49?,50-,53+,54?,55+,57-,58-,62+,66-,67-,68-,69+;48-,49?,50-,53+,54+,55?,57-,60+,64-,65-,66-,67-,68+;47-,48?,49-,52?,53?,54+,56-,59+,62-,63-,64-,65-,66+/m000/s1.
What are the key properties of 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide?
1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide has a molecular weight of 4027.43 g/mol, XLogP of 20.54, 122 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;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)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 157212461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).