(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C238H308N14O63S3 — CID 161382904

IUPAC(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)Cc2cccc(C(=O)N[C@@H](CCC(=O)CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1.CCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(CC(=O)C[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C60H63N5O12S.C47H68N4O14.C46H61NO15S.C45H67N3O10.C40H49NO12S/c1-60(2,3)53(70)34-65-50-17-8-7-16-49(50)64(39-13-5-4-6-14-39)33-37(56(65)72)29-43(69)28-35-11-9-12-36(27-35)55(71)63-48(58(75)76)25-21-40(66)15-10-26-61-59(78)62-38-18-22-44(47(30-38)57(73)74)54-45-23-19-41(67)31-51(45)77-52-32-42(68)20-24-46(52)54;1-2-62-27-28-64-30-29-63-26-25-48-45(58)37(31-35-15-9-7-10-16-35)33-41(54)40(32-36-17-11-8-12-18-36)49-42(55)20-14-6-4-3-5-13-19-38(53)21-22-39(46(59)60)50-47(61)51-43(65-34-52)23-24-44(56)57;1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45;1-5-53-20-21-55-24-25-57-28-29-58-27-26-56-23-22-54-19-18-46-43(51)36-13-11-12-35(30-36)31-39(49)32-37-33-47(38-14-7-6-8-15-38)40-16-9-10-17-41(40)48(44(37)52)34-42(50)45(2,3)4;1-2-47-14-15-49-18-19-51-22-23-52-21-20-50-17-16-48-13-11-38(44)41-12-3-4-31(54)24-28-5-8-32(35(25-28)40(45)46)39-33-9-6-29(42)26-36(33)53-37-27-30(43)7-10-34(37)39/h7-9,11-12,16-20,22-24,27,30-32,37,39,48,67H,4-6,10,13-15,21,25-26,28-29,33-34H2,1-3H3,(H,63,71)(H,73,74)(H,75,76)(H2,61,62,78);7-12,15-18,34,37,39-40,43H,2-6,13-14,19-33H2,1H3,(H,48,58)(H,49,55)(H,56,57)(H,59,60)(H2,50,51,61);5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52);9-13,16-17,30,37-38H,5-8,14-15,18-29,31-34H2,1-4H3,(H,46,51);5-10,25-27,42H,2-4,11-24H2,1H3,(H,41,44)(H,45,46)/t37-,48+;37-,39+,40+,43-;;37-;/m11.1./s1
InChIKeyVRYMGXWGMFXMBB-HYROPNDHSA-N
MW4469.32 g/mol
LogP29.57
Rot. Bonds149

About (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 161382904) has the molecular formula C238H308N14O63S3 and a molecular weight of 4469.32 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID161382904
Molecular FormulaC238H308N14O63S3
Molecular Weight4469.32 g/mol
Exact Mass4466.05
IUPAC Name(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)Cc2cccc(C(=O)N[C@@H](CCC(=O)CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1.CCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(CC(=O)C[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C60H63N5O12S.C47H68N4O14.C46H61NO15S.C45H67N3O10.C40H49NO12S/c1-60(2,3)53(70)34-65-50-17-8-7-16-49(50)64(39-13-5-4-6-14-39)33-37(56(65)72)29-43(69)28-35-11-9-12-36(27-35)55(71)63-48(58(75)76)25-21-40(66)15-10-26-61-59(78)62-38-18-22-44(47(30-38)57(73)74)54-45-23-19-41(67)31-51(45)77-52-32-42(68)20-24-46(52)54;1-2-62-27-28-64-30-29-63-26-25-48-45(58)37(31-35-15-9-7-10-16-35)33-41(54)40(32-36-17-11-8-12-18-36)49-42(55)20-14-6-4-3-5-13-19-38(53)21-22-39(46(59)60)50-47(61)51-43(65-34-52)23-24-44(56)57;1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45;1-5-53-20-21-55-24-25-57-28-29-58-27-26-56-23-22-54-19-18-46-43(51)36-13-11-12-35(30-36)31-39(49)32-37-33-47(38-14-7-6-8-15-38)40-16-9-10-17-41(40)48(44(37)52)34-42(50)45(2,3)4;1-2-47-14-15-49-18-19-51-22-23-52-21-20-50-17-16-48-13-11-38(44)41-12-3-4-31(54)24-28-5-8-32(35(25-28)40(45)46)39-33-9-6-29(42)26-36(33)53-37-27-30(43)7-10-34(37)39/h7-9,11-12,16-20,22-24,27,30-32,37,39,48,67H,4-6,10,13-15,21,25-26,28-29,33-34H2,1-3H3,(H,63,71)(H,73,74)(H,75,76)(H2,61,62,78);7-12,15-18,34,37,39-40,43H,2-6,13-14,19-33H2,1H3,(H,48,58)(H,49,55)(H,56,57)(H,59,60)(H2,50,51,61);5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52);9-13,16-17,30,37-38H,5-8,14-15,18-29,31-34H2,1-4H3,(H,46,51);5-10,25-27,42H,2-4,11-24H2,1H3,(H,41,44)(H,45,46)/t37-,48+;37-,39+,40+,43-;;37-;/m11.1./s1
InChIKeyVRYMGXWGMFXMBB-HYROPNDHSA-N
XLogP29.57
TPSA1029.32 Ų
H-Bond Donors19
H-Bond Acceptors62
Rotatable Bonds149
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004469.32
LogP ≤ 529.57
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1062

Analyze (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161167056
5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 118501855
2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate
CID 157316985
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155454091
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161382906
5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88928874
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid
CID 162209349
5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 154025891
5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58369906
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175667456
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
CID 78110754
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 161382904) is (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)Cc2cccc(C(=O)N[C@@H](CCC(=O)CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1.CCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(CC(=O)C[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VRYMGXWGMFXMBB-HYROPNDHSA-N. The full InChI is InChI=1S/C60H63N5O12S.C47H68N4O14.C46H61NO15S.C45H67N3O10.C40H49NO12S/c1-60(2,3)53(70)34-65-50-17-8-7-16-49(50)64(39-13-5-4-6-14-39)33-37(56(65)72)29-43(69)28-35-11-9-12-36(27-35)55(71)63-48(58(75)76)25-21-40(66)15-10-26-61-59(78)62-38-18-22-44(47(30-38)57(73)74)54-45-23-19-41(67)31-51(45)77-52-32-42(68)20-24-46(52)54;1-2-62-27-28-64-30-29-63-26-25-48-45(58)37(31-35-15-9-7-10-16-35)33-41(54)40(32-36-17-11-8-12-18-36)49-42(55)20-14-6-4-3-5-13-19-38(53)21-22-39(46(59)60)50-47(61)51-43(65-34-52)23-24-44(56)57;1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45;1-5-53-20-21-55-24-25-57-28-29-58-27-26-56-23-22-54-19-18-46-43(51)36-13-11-12-35(30-36)31-39(49)32-37-33-47(38-14-7-6-8-15-38)40-16-9-10-17-41(40)48(44(37)52)34-42(50)45(2,3)4;1-2-47-14-15-49-18-19-51-22-23-52-21-20-50-17-16-48-13-11-38(44)41-12-3-4-31(54)24-28-5-8-32(35(25-28)40(45)46)39-33-9-6-29(42)26-36(33)53-37-27-30(43)7-10-34(37)39/h7-9,11-12,16-20,22-24,27,30-32,37,39,48,67H,4-6,10,13-15,21,25-26,28-29,33-34H2,1-3H3,(H,63,71)(H,73,74)(H,75,76)(H2,61,62,78);7-12,15-18,34,37,39-40,43H,2-6,13-14,19-33H2,1H3,(H,48,58)(H,49,55)(H,56,57)(H,59,60)(H2,50,51,61);5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52);9-13,16-17,30,37-38H,5-8,14-15,18-29,31-34H2,1-4H3,(H,46,51);5-10,25-27,42H,2-4,11-24H2,1H3,(H,41,44)(H,45,46)/t37-,48+;37-,39+,40+,43-;;37-;/m11.1./s1.
What are the key properties of (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 4469.32 g/mol, XLogP of 29.57, 149 rotatable bonds, 19 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).