(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane

C220H301F2N35O53S — CID 165072130

IUPAC(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
SMILESCCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4-c4nn[nH]c4-c4ccccc43)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S
InChIInChI=1S/C118H155FN20O27.C102H144FN15O26.H2S/c1-9-81-62-90(166-43-17-16-41-138-71-88(129-137-138)73-165-57-56-164-55-54-163-53-52-162-51-50-161-49-48-160-47-46-159-45-44-158-42-19-23-89(143)33-38-105(149)139-70-84-22-10-12-24-92(84)109-110(133-134-132-109)93-25-13-15-28-98(93)139)34-35-91(81)82-31-29-79(30-32-82)61-85(112(153)124-95(111(120)152)27-18-20-80-59-75(2)58-76(3)60-80)63-100(145)97(66-106(150)151)125-113(154)86(72-140)64-101(146)107(77(4)141)128-116(157)118(8,67-83-21-11-14-26-94(83)119)68-102(147)108(78(5)142)127-104(148)37-36-99(144)96(65-103-130-135-136-131-103)126-115(156)117(6,7)114(155)122-40-39-87-69-121-74-123-87;1-9-72-54-79(144-33-13-12-32-118-62-77(112-117-118)64-143-48-47-142-46-45-141-44-43-140-42-41-139-40-39-138-38-37-137-36-35-136-34-31-104)27-28-80(72)73-23-19-69(20-24-73)52-75(97(132)107-83(96(106)131)18-14-15-71-50-65(2)49-66(3)51-71)55-87(124)85(58-93(129)130)108-98(133)76(63-119)56-88(125)94(67(4)120)111-100(135)102(8,59-74-16-10-11-17-81(74)103)61-90(127)95(68(5)121)110-92(128)30-29-86(123)84(57-91-113-115-116-114-91)109-99(134)101(6,7)60-89(126)82(105)53-70-21-25-78(122)26-22-70;/h10-15,21-22,24-26,28-32,34-35,58-60,62,69,71,74,77-78,85-86,95-97,107-108,140-142H,9,16-20,23,27,33,36-57,61,63-68,70,72-73H2,1-8H3,(H2,120,152)(H,121,123)(H,122,155)(H,124,153)(H,125,154)(H,126,156)(H,127,148)(H,128,157)(H,150,151)(H,132,133,134)(H,130,131,135,136);10-11,16-17,19-28,49-51,54,62,67-68,75-76,82-85,94-95,119-122H,9,12-15,18,29-48,52-53,55-61,63-64,104-105H2,1-8H3,(H2,106,131)(H,107,132)(H,108,133)(H,109,134)(H,110,128)(H,111,135)(H,129,130)(H,113,114,115,116);1H2/t77-,78-,85-,86+,95+,96+,97+,107+,108+,118+;67-,68-,75-,76+,82+,83+,84+,85+,94+,95+,102-;/m11./s1
InChIKeySYDMMBKKWGLFAT-SERZQDCJSA-N
MW4354.08 g/mol
LogP11.41
Rot. Bonds156

About (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane

(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane (PubChem CID 165072130) has the molecular formula C220H301F2N35O53S and a molecular weight of 4354.08 g/mol. Its IUPAC name is (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane.

Molecular Properties

Compound Name(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
PubChem CID165072130
Molecular FormulaC220H301F2N35O53S
Molecular Weight4354.08 g/mol
Exact Mass4351.16
IUPAC Name(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
SMILESCCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4-c4nn[nH]c4-c4ccccc43)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S
InChIInChI=1S/C118H155FN20O27.C102H144FN15O26.H2S/c1-9-81-62-90(166-43-17-16-41-138-71-88(129-137-138)73-165-57-56-164-55-54-163-53-52-162-51-50-161-49-48-160-47-46-159-45-44-158-42-19-23-89(143)33-38-105(149)139-70-84-22-10-12-24-92(84)109-110(133-134-132-109)93-25-13-15-28-98(93)139)34-35-91(81)82-31-29-79(30-32-82)61-85(112(153)124-95(111(120)152)27-18-20-80-59-75(2)58-76(3)60-80)63-100(145)97(66-106(150)151)125-113(154)86(72-140)64-101(146)107(77(4)141)128-116(157)118(8,67-83-21-11-14-26-94(83)119)68-102(147)108(78(5)142)127-104(148)37-36-99(144)96(65-103-130-135-136-131-103)126-115(156)117(6,7)114(155)122-40-39-87-69-121-74-123-87;1-9-72-54-79(144-33-13-12-32-118-62-77(112-117-118)64-143-48-47-142-46-45-141-44-43-140-42-41-139-40-39-138-38-37-137-36-35-136-34-31-104)27-28-80(72)73-23-19-69(20-24-73)52-75(97(132)107-83(96(106)131)18-14-15-71-50-65(2)49-66(3)51-71)55-87(124)85(58-93(129)130)108-98(133)76(63-119)56-88(125)94(67(4)120)111-100(135)102(8,59-74-16-10-11-17-81(74)103)61-90(127)95(68(5)121)110-92(128)30-29-86(123)84(57-91-113-115-116-114-91)109-99(134)101(6,7)60-89(126)82(105)53-70-21-25-78(122)26-22-70;/h10-15,21-22,24-26,28-32,34-35,58-60,62,69,71,74,77-78,85-86,95-97,107-108,140-142H,9,16-20,23,27,33,36-57,61,63-68,70,72-73H2,1-8H3,(H2,120,152)(H,121,123)(H,122,155)(H,124,153)(H,125,154)(H,126,156)(H,127,148)(H,128,157)(H,150,151)(H,132,133,134)(H,130,131,135,136);10-11,16-17,19-28,49-51,54,62,67-68,75-76,82-85,94-95,119-122H,9,12-15,18,29-48,52-53,55-61,63-64,104-105H2,1-8H3,(H2,106,131)(H,107,132)(H,108,133)(H,109,134)(H,110,128)(H,111,135)(H,129,130)(H,113,114,115,116);1H2/t77-,78-,85-,86+,95+,96+,97+,107+,108+,118+;67-,68-,75-,76+,82+,83+,84+,85+,94+,95+,102-;/m11./s1
InChIKeySYDMMBKKWGLFAT-SERZQDCJSA-N
XLogP11.41
TPSA1272.27 Ų
H-Bond Donors28
H-Bond Acceptors68
Rotatable Bonds156
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004354.08
LogP ≤ 511.41
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1068

Analyze (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane with MolForge

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Related Compounds

(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[2-ethyl-4-[(7S)-8-hydroxy-6-oxo-7-[[4-oxo-5-[[4-oxo-5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]pentanoyl]amino]pentanoyl]amino]octoxy]phenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165109820
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-amino-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 164975907
(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[6-[2-[2-[2-[4-[[(4R,5R)-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxy]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 164967553
(3S,6R)-7-[[(3S)-6-[4-(4-aminobutoxy)phenyl]-2-oxohexan-3-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165045208
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165094268
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[(3S)-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2-oxopyrrolidine-3-carbonyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 165024435
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[(3S)-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-3-carbonyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 165071709
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[(2-amino-2-methylpropanoyl)amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165001226
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2-methyl-4-oxo-6-(1H-1,2,4-triazol-3-yl)hexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 164962915
2-amino-5-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[4-[4-[4-[(2S)-3-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]-3-ethylphenoxy]butyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 176765649
2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 164962208
2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 165108948

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane?
The IUPAC name of (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane (CID 165072130) is (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane.
What is the SMILES notation for (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane?
The canonical SMILES for (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane is CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4-c4nn[nH]c4-c4ccccc43)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn2)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S.
What is the InChIKey of (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane?
The InChIKey is SYDMMBKKWGLFAT-SERZQDCJSA-N. The full InChI is InChI=1S/C118H155FN20O27.C102H144FN15O26.H2S/c1-9-81-62-90(166-43-17-16-41-138-71-88(129-137-138)73-165-57-56-164-55-54-163-53-52-162-51-50-161-49-48-160-47-46-159-45-44-158-42-19-23-89(143)33-38-105(149)139-70-84-22-10-12-24-92(84)109-110(133-134-132-109)93-25-13-15-28-98(93)139)34-35-91(81)82-31-29-79(30-32-82)61-85(112(153)124-95(111(120)152)27-18-20-80-59-75(2)58-76(3)60-80)63-100(145)97(66-106(150)151)125-113(154)86(72-140)64-101(146)107(77(4)141)128-116(157)118(8,67-83-21-11-14-26-94(83)119)68-102(147)108(78(5)142)127-104(148)37-36-99(144)96(65-103-130-135-136-131-103)126-115(156)117(6,7)114(155)122-40-39-87-69-121-74-123-87;1-9-72-54-79(144-33-13-12-32-118-62-77(112-117-118)64-143-48-47-142-46-45-141-44-43-140-42-41-139-40-39-138-38-37-137-36-35-136-34-31-104)27-28-80(72)73-23-19-69(20-24-73)52-75(97(132)107-83(96(106)131)18-14-15-71-50-65(2)49-66(3)51-71)55-87(124)85(58-93(129)130)108-98(133)76(63-119)56-88(125)94(67(4)120)111-100(135)102(8,59-74-16-10-11-17-81(74)103)61-90(127)95(68(5)121)110-92(128)30-29-86(123)84(57-91-113-115-116-114-91)109-99(134)101(6,7)60-89(126)82(105)53-70-21-25-78(122)26-22-70;/h10-15,21-22,24-26,28-32,34-35,58-60,62,69,71,74,77-78,85-86,95-97,107-108,140-142H,9,16-20,23,27,33,36-57,61,63-68,70,72-73H2,1-8H3,(H2,120,152)(H,121,123)(H,122,155)(H,124,153)(H,125,154)(H,126,156)(H,127,148)(H,128,157)(H,150,151)(H,132,133,134)(H,130,131,135,136);10-11,16-17,19-28,49-51,54,62,67-68,75-76,82-85,94-95,119-122H,9,12-15,18,29-48,52-53,55-61,63-64,104-105H2,1-8H3,(H2,106,131)(H,107,132)(H,108,133)(H,109,134)(H,110,128)(H,111,135)(H,129,130)(H,113,114,115,116);1H2/t77-,78-,85-,86+,95+,96+,97+,107+,108+,118+;67-,68-,75-,76+,82+,83+,84+,85+,94+,95+,102-;/m11./s1.
What are the key properties of (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane?
(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane has a molecular weight of 4354.08 g/mol, XLogP of 11.41, 156 rotatable bonds, 28 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane is sourced from PubChem (CID 165072130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).