(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C213H325N29O40S2 — CID 159158473

IUPAC(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](C)C(=O)COCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)CC(=O)[C@H](NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)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](CC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)COCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)NOCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C
InChIInChI=1S/C75H119N9O14.C70H105N9O13S.C68H101N11O13S/c1-17-49(8)70(82(14)74(94)59(46(2)3)42-62(87)69(48(6)7)81(12)13)64(96-15)43-67(91)84-36-22-26-60(84)71(97-16)51(10)72(92)79-58(40-53-23-19-18-20-24-53)39-50(9)63(88)45-98-44-54-27-29-57(30-28-54)78-73(93)56(25-21-35-77-75(76)95)41-61(86)68(47(4)5)80-65(89)31-32-66(90)83-37-33-55(34-38-83)52(11)85;1-15-45(8)55(37-59(83)65(44(6)7)77(12)13)69(89)78(14)57(42(2)3)38-61(92-48(11)81)68-75-56(41-93-68)67(88)74-54(35-49-20-17-16-18-21-49)34-46(9)60(84)40-91-39-50-23-25-53(26-24-50)73-66(87)52(22-19-31-72-70(71)90)36-58(82)64(43(4)5)76-62(85)27-28-63(86)79-32-29-51(30-33-79)47(10)80;1-12-43(6)52(37-57(82)55-22-16-17-32-77(55)10)67(89)78(11)56(41(2)3)38-58(92-46(9)81)66-74-54(40-93-66)64(87)72-51(36-47-19-14-13-15-20-47)35-44(7)62(85)76-91-39-48-23-25-50(26-24-48)71-63(86)53(21-18-31-70-68(69)90)73-65(88)61(42(4)5)75-59(83)27-28-60(84)79-33-29-49(30-34-79)45(8)80/h18-20,23-24,27-30,46-51,55-56,58-60,64,68-71H,17,21-22,25-26,31-45H2,1-16H3,(H,78,93)(H,79,92)(H,80,89)(H3,76,77,95);16-18,20-21,23-26,41-46,51-52,54-55,57,61,64-65H,15,19,22,27-40H2,1-14H3,(H,73,87)(H,74,88)(H,76,85)(H3,71,72,90);13-15,19-20,23-26,40-44,49,51-53,55-56,58,61H,12,16-18,21-22,27-39H2,1-11H3,(H,71,86)(H,72,87)(H,73,88)(H,75,83)(H,76,85)(H3,69,70,90)/t49-,50-,51+,56-,58+,59-,60-,64+,68+,69-,70-,71+;45-,46-,52+,54+,55-,57+,61+,64-,65-;43-,44-,51+,52-,53-,55+,56+,58+,61-/m000/s1
InChIKeyKKEPNUNELFPFOI-KIKBLRPXSA-N
MW3996.24 g/mol
LogP23.63
Rot. Bonds119

About (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 159158473) has the molecular formula C213H325N29O40S2 and a molecular weight of 3996.24 g/mol. Its IUPAC name is (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
PubChem CID159158473
Molecular FormulaC213H325N29O40S2
Molecular Weight3996.24 g/mol
Exact Mass3993.37
IUPAC Name(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](C)C(=O)COCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)CC(=O)[C@H](NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)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](CC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)COCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)NOCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C
InChIInChI=1S/C75H119N9O14.C70H105N9O13S.C68H101N11O13S/c1-17-49(8)70(82(14)74(94)59(46(2)3)42-62(87)69(48(6)7)81(12)13)64(96-15)43-67(91)84-36-22-26-60(84)71(97-16)51(10)72(92)79-58(40-53-23-19-18-20-24-53)39-50(9)63(88)45-98-44-54-27-29-57(30-28-54)78-73(93)56(25-21-35-77-75(76)95)41-61(86)68(47(4)5)80-65(89)31-32-66(90)83-37-33-55(34-38-83)52(11)85;1-15-45(8)55(37-59(83)65(44(6)7)77(12)13)69(89)78(14)57(42(2)3)38-61(92-48(11)81)68-75-56(41-93-68)67(88)74-54(35-49-20-17-16-18-21-49)34-46(9)60(84)40-91-39-50-23-25-53(26-24-50)73-66(87)52(22-19-31-72-70(71)90)36-58(82)64(43(4)5)76-62(85)27-28-63(86)79-32-29-51(30-33-79)47(10)80;1-12-43(6)52(37-57(82)55-22-16-17-32-77(55)10)67(89)78(11)56(41(2)3)38-58(92-46(9)81)66-74-54(40-93-66)64(87)72-51(36-47-19-14-13-15-20-47)35-44(7)62(85)76-91-39-48-23-25-50(26-24-48)71-63(86)53(21-18-31-70-68(69)90)73-65(88)61(42(4)5)75-59(83)27-28-60(84)79-33-29-49(30-34-79)45(8)80/h18-20,23-24,27-30,46-51,55-56,58-60,64,68-71H,17,21-22,25-26,31-45H2,1-16H3,(H,78,93)(H,79,92)(H,80,89)(H3,76,77,95);16-18,20-21,23-26,41-46,51-52,54-55,57,61,64-65H,15,19,22,27-40H2,1-14H3,(H,73,87)(H,74,88)(H,76,85)(H3,71,72,90);13-15,19-20,23-26,40-44,49,51-53,55-56,58,61H,12,16-18,21-22,27-39H2,1-11H3,(H,71,86)(H,72,87)(H,73,88)(H,75,83)(H,76,85)(H3,69,70,90)/t49-,50-,51+,56-,58+,59-,60-,64+,68+,69-,70-,71+;45-,46-,52+,54+,55-,57+,61+,64-,65-;43-,44-,51+,52-,53-,55+,56+,58+,61-/m000/s1
InChIKeyKKEPNUNELFPFOI-KIKBLRPXSA-N
XLogP23.63
TPSA932.58 Ų
H-Bond Donors17
H-Bond Acceptors47
Rotatable Bonds119
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003996.24
LogP ≤ 523.63
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1047

Analyze (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
CID 118932069
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
1-[4-[[1-[[(2S)-1-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 130192708
1-[4-[[(2S)-1-[[(2S)-1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-methylpiperidine-4-carboxamide
CID 159252929
2-[[3-[1-[4-[[5-[[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 76745169
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-N-methylpiperidine-4-carboxamide
CID 146429223
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
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 148790599
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
CID 158438437
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxooctanoylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159408824
(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(2S)-1-[[(2S)-6-(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-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 146657133
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The IUPAC name of (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 159158473) is (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.
What is the SMILES notation for (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The canonical SMILES for (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](C)C(=O)COCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)CC(=O)[C@H](NC(=O)CCC(=O)N2CCC(C(C)=O)CC2)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](CC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)COCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)NOCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)C(C)C)cc2)cs1)C(C)C.
What is the InChIKey of (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The InChIKey is KKEPNUNELFPFOI-KIKBLRPXSA-N. The full InChI is InChI=1S/C75H119N9O14.C70H105N9O13S.C68H101N11O13S/c1-17-49(8)70(82(14)74(94)59(46(2)3)42-62(87)69(48(6)7)81(12)13)64(96-15)43-67(91)84-36-22-26-60(84)71(97-16)51(10)72(92)79-58(40-53-23-19-18-20-24-53)39-50(9)63(88)45-98-44-54-27-29-57(30-28-54)78-73(93)56(25-21-35-77-75(76)95)41-61(86)68(47(4)5)80-65(89)31-32-66(90)83-37-33-55(34-38-83)52(11)85;1-15-45(8)55(37-59(83)65(44(6)7)77(12)13)69(89)78(14)57(42(2)3)38-61(92-48(11)81)68-75-56(41-93-68)67(88)74-54(35-49-20-17-16-18-21-49)34-46(9)60(84)40-91-39-50-23-25-53(26-24-50)73-66(87)52(22-19-31-72-70(71)90)36-58(82)64(43(4)5)76-62(85)27-28-63(86)79-32-29-51(30-33-79)47(10)80;1-12-43(6)52(37-57(82)55-22-16-17-32-77(55)10)67(89)78(11)56(41(2)3)38-58(92-46(9)81)66-74-54(40-93-66)64(87)72-51(36-47-19-14-13-15-20-47)35-44(7)62(85)76-91-39-48-23-25-50(26-24-48)71-63(86)53(21-18-31-70-68(69)90)73-65(88)61(42(4)5)75-59(83)27-28-60(84)79-33-29-49(30-34-79)45(8)80/h18-20,23-24,27-30,46-51,55-56,58-60,64,68-71H,17,21-22,25-26,31-45H2,1-16H3,(H,78,93)(H,79,92)(H,80,89)(H3,76,77,95);16-18,20-21,23-26,41-46,51-52,54-55,57,61,64-65H,15,19,22,27-40H2,1-14H3,(H,73,87)(H,74,88)(H,76,85)(H3,71,72,90);13-15,19-20,23-26,40-44,49,51-53,55-56,58,61H,12,16-18,21-22,27-39H2,1-11H3,(H,71,86)(H,72,87)(H,73,88)(H,75,83)(H,76,85)(H3,69,70,90)/t49-,50-,51+,56-,58+,59-,60-,64+,68+,69-,70-,71+;45-,46-,52+,54+,55-,57+,61+,64-,65-;43-,44-,51+,52-,53-,55+,56+,58+,61-/m000/s1.
What are the key properties of (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
(2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 3996.24 g/mol, XLogP of 23.63, 119 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[[(3S,5R)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-3-methyl-2-oxo-6-phenylhexoxy]methyl]phenyl]-6-methyl-4-oxoheptanamide;[(1R,3R)-1-[4-[[(2R,4S)-6-[[4-[[(2R,5S)-5-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-4-methyl-5-oxo-1-phenylhexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[[4-[[(2S)-2-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxyamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 159158473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).