(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C229H324N51O68PS4 — CID 91479658

IUPAC(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@H](CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C100H139N23O26S2.C65H94N13O21PS.C64H91N15O21S/c1-64-48-66(3)93(67(4)49-64)150(144,145)116-78(70(7)124)56-111-95(139)75-58-122(80-52-71(14-16-73(80)91(75)137)54-113-99-107-30-31-108-99)34-8-24-101-83(126)21-23-86(129)105-28-12-46-149-47-13-29-106-97(141)77(115-87(130)60-118-36-38-119(61-88(131)132)40-42-121(63-90(135)136)43-41-120(39-37-118)62-89(133)134)18-19-82(125)103-26-10-44-148-45-11-27-104-85(128)22-20-84(127)102-25-9-35-123-59-76(92(138)74-17-15-72(53-81(74)123)55-114-100-109-32-33-110-100)96(140)112-57-79(98(142)143)117-151(146,147)94-68(5)50-65(2)51-69(94)6;1-5-75-20-22-77(43-58(81)82)26-24-76(25-27-78(23-21-75)44-59(83)84)42-57(80)72-53(37-47-10-13-49(14-11-47)99-100(90,91)92)63(87)67-17-8-29-96-32-34-97-33-31-95-28-7-16-66-56(79)9-6-30-98-50-35-45(2)61(46(3)36-50)101(93,94)73-54(64(88)89)40-70-62(86)52-41-74(4)55-38-48(12-15-51(55)60(52)85)39-71-65-68-18-19-69-65;1-40-28-41(2)60(42(3)29-40)101(98,99)74-49(43(4)80)34-70-61(95)46-35-79(50-30-44(8-9-45(50)59(46)94)33-71-64-68-15-16-69-64)17-5-12-65-51(81)10-11-52(82)66-13-6-26-100-27-7-14-67-62(96)47(31-54(84)85)73-63(97)48(32-55(86)87)72-53(83)36-75-18-20-76(37-56(88)89)22-24-78(39-58(92)93)25-23-77(21-19-75)38-57(90)91/h14-17,30-33,48-53,58-59,77-79,116-117H,8-13,18-29,34-47,54-57,60-63H2,1-7H3,(H,101,126)(H,102,127)(H,103,125)(H,104,128)(H,105,129)(H,106,141)(H,111,139)(H,112,140)(H,115,130)(H,131,132)(H,133,134)(H,135,136)(H,142,143)(H2,107,108,113)(H2,109,110,114);10-15,18-19,35-36,38,41,53-54,73H,5-9,16-17,20-34,37,39-40,42-44H2,1-4H3,(H,66,79)(H,67,87)(H,70,86)(H,72,80)(H,81,82)(H,83,84)(H,88,89)(H2,68,69,71)(H2,90,91,92);8-9,15-16,28-30,35,47-49,74H,5-7,10-14,17-27,31-34,36-39H2,1-4H3,(H,65,81)(H,66,82)(H,67,96)(H,70,95)(H,72,83)(H,73,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H2,68,69,71)/t77-,78-,79-;53-,54+;47-,48-,49+/m011/s1
InChIKeyLXZKJYMNKZDKFL-WNVLTGDPSA-N
MW5038.64 g/mol
LogP-1.14
Rot. Bonds146

About (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 91479658) has the molecular formula C229H324N51O68PS4 and a molecular weight of 5038.64 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID91479658
Molecular FormulaC229H324N51O68PS4
Molecular Weight5038.64 g/mol
Exact Mass5035.21
IUPAC Name(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@H](CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C100H139N23O26S2.C65H94N13O21PS.C64H91N15O21S/c1-64-48-66(3)93(67(4)49-64)150(144,145)116-78(70(7)124)56-111-95(139)75-58-122(80-52-71(14-16-73(80)91(75)137)54-113-99-107-30-31-108-99)34-8-24-101-83(126)21-23-86(129)105-28-12-46-149-47-13-29-106-97(141)77(115-87(130)60-118-36-38-119(61-88(131)132)40-42-121(63-90(135)136)43-41-120(39-37-118)62-89(133)134)18-19-82(125)103-26-10-44-148-45-11-27-104-85(128)22-20-84(127)102-25-9-35-123-59-76(92(138)74-17-15-72(53-81(74)123)55-114-100-109-32-33-110-100)96(140)112-57-79(98(142)143)117-151(146,147)94-68(5)50-65(2)51-69(94)6;1-5-75-20-22-77(43-58(81)82)26-24-76(25-27-78(23-21-75)44-59(83)84)42-57(80)72-53(37-47-10-13-49(14-11-47)99-100(90,91)92)63(87)67-17-8-29-96-32-34-97-33-31-95-28-7-16-66-56(79)9-6-30-98-50-35-45(2)61(46(3)36-50)101(93,94)73-54(64(88)89)40-70-62(86)52-41-74(4)55-38-48(12-15-51(55)60(52)85)39-71-65-68-18-19-69-65;1-40-28-41(2)60(42(3)29-40)101(98,99)74-49(43(4)80)34-70-61(95)46-35-79(50-30-44(8-9-45(50)59(46)94)33-71-64-68-15-16-69-64)17-5-12-65-51(81)10-11-52(82)66-13-6-26-100-27-7-14-67-62(96)47(31-54(84)85)73-63(97)48(32-55(86)87)72-53(83)36-75-18-20-76(37-56(88)89)22-24-78(39-58(92)93)25-23-77(21-19-75)38-57(90)91/h14-17,30-33,48-53,58-59,77-79,116-117H,8-13,18-29,34-47,54-57,60-63H2,1-7H3,(H,101,126)(H,102,127)(H,103,125)(H,104,128)(H,105,129)(H,106,141)(H,111,139)(H,112,140)(H,115,130)(H,131,132)(H,133,134)(H,135,136)(H,142,143)(H2,107,108,113)(H2,109,110,114);10-15,18-19,35-36,38,41,53-54,73H,5-9,16-17,20-34,37,39-40,42-44H2,1-4H3,(H,66,79)(H,67,87)(H,70,86)(H,72,80)(H,81,82)(H,83,84)(H,88,89)(H2,68,69,71)(H2,90,91,92);8-9,15-16,28-30,35,47-49,74H,5-7,10-14,17-27,31-34,36-39H2,1-4H3,(H,65,81)(H,66,82)(H,67,96)(H,70,95)(H,72,83)(H,73,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H2,68,69,71)/t77-,78-,79-;53-,54+;47-,48-,49+/m011/s1
InChIKeyLXZKJYMNKZDKFL-WNVLTGDPSA-N
XLogP-1.14
TPSA1640.41 Ų
H-Bond Donors45
H-Bond Acceptors78
Rotatable Bonds146
Heavy Atoms353
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005038.64
LogP ≤ 5-1.14
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1078

Analyze (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 91441540
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 160652307
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane
CID 162181266
2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 91254759
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59073268
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58606891
2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium
CID 91866787
(2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 158697912
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane
CID 162183340
2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid
CID 159703584
(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 59033713
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 59033698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 91479658) is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@H](CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CCN(CC(=O)O)CC1.
What is the InChIKey of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is LXZKJYMNKZDKFL-WNVLTGDPSA-N. The full InChI is InChI=1S/C100H139N23O26S2.C65H94N13O21PS.C64H91N15O21S/c1-64-48-66(3)93(67(4)49-64)150(144,145)116-78(70(7)124)56-111-95(139)75-58-122(80-52-71(14-16-73(80)91(75)137)54-113-99-107-30-31-108-99)34-8-24-101-83(126)21-23-86(129)105-28-12-46-149-47-13-29-106-97(141)77(115-87(130)60-118-36-38-119(61-88(131)132)40-42-121(63-90(135)136)43-41-120(39-37-118)62-89(133)134)18-19-82(125)103-26-10-44-148-45-11-27-104-85(128)22-20-84(127)102-25-9-35-123-59-76(92(138)74-17-15-72(53-81(74)123)55-114-100-109-32-33-110-100)96(140)112-57-79(98(142)143)117-151(146,147)94-68(5)50-65(2)51-69(94)6;1-5-75-20-22-77(43-58(81)82)26-24-76(25-27-78(23-21-75)44-59(83)84)42-57(80)72-53(37-47-10-13-49(14-11-47)99-100(90,91)92)63(87)67-17-8-29-96-32-34-97-33-31-95-28-7-16-66-56(79)9-6-30-98-50-35-45(2)61(46(3)36-50)101(93,94)73-54(64(88)89)40-70-62(86)52-41-74(4)55-38-48(12-15-51(55)60(52)85)39-71-65-68-18-19-69-65;1-40-28-41(2)60(42(3)29-40)101(98,99)74-49(43(4)80)34-70-61(95)46-35-79(50-30-44(8-9-45(50)59(46)94)33-71-64-68-15-16-69-64)17-5-12-65-51(81)10-11-52(82)66-13-6-26-100-27-7-14-67-62(96)47(31-54(84)85)73-63(97)48(32-55(86)87)72-53(83)36-75-18-20-76(37-56(88)89)22-24-78(39-58(92)93)25-23-77(21-19-75)38-57(90)91/h14-17,30-33,48-53,58-59,77-79,116-117H,8-13,18-29,34-47,54-57,60-63H2,1-7H3,(H,101,126)(H,102,127)(H,103,125)(H,104,128)(H,105,129)(H,106,141)(H,111,139)(H,112,140)(H,115,130)(H,131,132)(H,133,134)(H,135,136)(H,142,143)(H2,107,108,113)(H2,109,110,114);10-15,18-19,35-36,38,41,53-54,73H,5-9,16-17,20-34,37,39-40,42-44H2,1-4H3,(H,66,79)(H,67,87)(H,70,86)(H,72,80)(H,81,82)(H,83,84)(H,88,89)(H2,68,69,71)(H2,90,91,92);8-9,15-16,28-30,35,47-49,74H,5-7,10-14,17-27,31-34,36-39H2,1-4H3,(H,65,81)(H,66,82)(H,67,96)(H,70,95)(H,72,83)(H,73,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H2,68,69,71)/t77-,78-,79-;53-,54+;47-,48-,49+/m011/s1.
What are the key properties of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 5038.64 g/mol, XLogP of -1.14, 146 rotatable bonds, 45 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[4-[3-[3-[[(4S)-5-[3-[3-[[4-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 91479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).