(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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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

C193H296N40O69S7 — CID 90736281

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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CS(O)(O)O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OS(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/C69H110N14O28S3.C65H95N13O21S2.C59H91N13O20S2/c1-5-80-19-21-82(42-58(87)88)25-23-81(24-26-83(22-20-80)43-59(89)90)41-57(86)77-51(12-13-56(85)71-18-30-110-68-62(93)64(114(103,104)105)61(92)54(111-68)44-112(98,99)100)66(95)72-15-8-28-107-32-34-108-33-31-106-27-7-14-70-55(84)9-6-29-109-48-35-45(2)63(46(3)36-48)113(101,102)78-52(67(96)97)39-75-65(94)50-40-79(4)53-37-47(10-11-49(53)60(50)91)38-76-69-73-16-17-74-69;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)99-101(92,93)94)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)100(90,91)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;1-5-69-16-18-71(38-52(75)76)22-20-70(21-23-72(19-17-69)39-53(77)78)37-51(74)66-48(40-93(84,85)86)57(81)61-13-8-25-90-28-30-91-29-27-89-24-7-12-60-50(73)9-6-26-92-44-31-41(2)55(42(3)32-44)94(87,88)67-47(58(82)83)35-64-56(80)46-36-68(4)49-33-43(10-11-45(49)54(46)79)34-65-59-62-14-15-63-59/h10-11,16-17,35-37,40,51-52,54,61-62,64,68,78,92-93,98-100,103-105H,5-9,12-15,18-34,38-39,41-44H2,1-4H3,(H,70,84)(H,71,85)(H,72,95)(H,75,94)(H,77,86)(H,87,88)(H,89,90)(H,96,97)(H2,73,74,76);10-15,18-19,35-36,38,41,53-54,73,92-94H,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);10-11,14-15,31-33,36,47-48,67,84-86H,5-9,12-13,16-30,34-35,37-40H2,1-4H3,(H,60,73)(H,61,81)(H,64,80)(H,66,74)(H,75,76)(H,77,78)(H,82,83)(H2,62,63,65)/t51-,52+,54?,61?,62?,64?,68?;53-,54+;47-,48+/m110/s1
InChIKeyNFXWAOQUHJNDBD-KAVFMHHZSA-N
MW4505.17 g/mol
LogP0.47
Rot. Bonds130

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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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

(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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 (PubChem CID 90736281) has the molecular formula C193H296N40O69S7 and a molecular weight of 4505.17 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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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.

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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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
PubChem CID90736281
Molecular FormulaC193H296N40O69S7
Molecular Weight4505.17 g/mol
Exact Mass4501.89
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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CS(O)(O)O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OS(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/C69H110N14O28S3.C65H95N13O21S2.C59H91N13O20S2/c1-5-80-19-21-82(42-58(87)88)25-23-81(24-26-83(22-20-80)43-59(89)90)41-57(86)77-51(12-13-56(85)71-18-30-110-68-62(93)64(114(103,104)105)61(92)54(111-68)44-112(98,99)100)66(95)72-15-8-28-107-32-34-108-33-31-106-27-7-14-70-55(84)9-6-29-109-48-35-45(2)63(46(3)36-48)113(101,102)78-52(67(96)97)39-75-65(94)50-40-79(4)53-37-47(10-11-49(53)60(50)91)38-76-69-73-16-17-74-69;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)99-101(92,93)94)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)100(90,91)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;1-5-69-16-18-71(38-52(75)76)22-20-70(21-23-72(19-17-69)39-53(77)78)37-51(74)66-48(40-93(84,85)86)57(81)61-13-8-25-90-28-30-91-29-27-89-24-7-12-60-50(73)9-6-26-92-44-31-41(2)55(42(3)32-44)94(87,88)67-47(58(82)83)35-64-56(80)46-36-68(4)49-33-43(10-11-45(49)54(46)79)34-65-59-62-14-15-63-59/h10-11,16-17,35-37,40,51-52,54,61-62,64,68,78,92-93,98-100,103-105H,5-9,12-15,18-34,38-39,41-44H2,1-4H3,(H,70,84)(H,71,85)(H,72,95)(H,75,94)(H,77,86)(H,87,88)(H,89,90)(H,96,97)(H2,73,74,76);10-15,18-19,35-36,38,41,53-54,73,92-94H,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);10-11,14-15,31-33,36,47-48,67,84-86H,5-9,12-13,16-30,34-35,37-40H2,1-4H3,(H,60,73)(H,61,81)(H,64,80)(H,66,74)(H,75,76)(H,77,78)(H,82,83)(H2,62,63,65)/t51-,52+,54?,61?,62?,64?,68?;53-,54+;47-,48+/m110/s1
InChIKeyNFXWAOQUHJNDBD-KAVFMHHZSA-N
XLogP0.47
TPSA1501.19 Ų
H-Bond Donors45
H-Bond Acceptors81
Rotatable Bonds130
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004505.17
LogP ≤ 50.47
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1081

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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 with MolForge

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

Launch Full Analysis

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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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?
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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 (CID 90736281) 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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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.
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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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?
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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 is CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CS(O)(O)O)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.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OS(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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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?
The InChIKey is NFXWAOQUHJNDBD-KAVFMHHZSA-N. The full InChI is InChI=1S/C69H110N14O28S3.C65H95N13O21S2.C59H91N13O20S2/c1-5-80-19-21-82(42-58(87)88)25-23-81(24-26-83(22-20-80)43-59(89)90)41-57(86)77-51(12-13-56(85)71-18-30-110-68-62(93)64(114(103,104)105)61(92)54(111-68)44-112(98,99)100)66(95)72-15-8-28-107-32-34-108-33-31-106-27-7-14-70-55(84)9-6-29-109-48-35-45(2)63(46(3)36-48)113(101,102)78-52(67(96)97)39-75-65(94)50-40-79(4)53-37-47(10-11-49(53)60(50)91)38-76-69-73-16-17-74-69;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)99-101(92,93)94)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)100(90,91)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;1-5-69-16-18-71(38-52(75)76)22-20-70(21-23-72(19-17-69)39-53(77)78)37-51(74)66-48(40-93(84,85)86)57(81)61-13-8-25-90-28-30-91-29-27-89-24-7-12-60-50(73)9-6-26-92-44-31-41(2)55(42(3)32-44)94(87,88)67-47(58(82)83)35-64-56(80)46-36-68(4)49-33-43(10-11-45(49)54(46)79)34-65-59-62-14-15-63-59/h10-11,16-17,35-37,40,51-52,54,61-62,64,68,78,92-93,98-100,103-105H,5-9,12-15,18-34,38-39,41-44H2,1-4H3,(H,70,84)(H,71,85)(H,72,95)(H,75,94)(H,77,86)(H,87,88)(H,89,90)(H,96,97)(H2,73,74,76);10-15,18-19,35-36,38,41,53-54,73,92-94H,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);10-11,14-15,31-33,36,47-48,67,84-86H,5-9,12-13,16-30,34-35,37-40H2,1-4H3,(H,60,73)(H,61,81)(H,64,80)(H,66,74)(H,75,76)(H,77,78)(H,82,83)(H2,62,63,65)/t51-,52+,54?,61?,62?,64?,68?;53-,54+;47-,48+/m110/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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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?
(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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 has a molecular weight of 4505.17 g/mol, XLogP of 0.47, 130 rotatable bonds, 45 hydrogen bond donors, and 81 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]-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;(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-(trihydroxy-λ4-sulfanyl)oxyphenyl]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;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)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 is sourced from PubChem (CID 90736281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).