5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid

C207H308N38O66 — CID 161196106

IUPAC5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CCN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1
InChIInChI=1S/C70H104N12O22.C69H103N13O22.C68H101N13O22/c1-7-8-9-10-11-12-13-14-15-19-45(83)28-42-22-24-43(25-23-42)29-53(86)76-47(33-58(92)93)51(84)32-46-40(5)75-65(98)50-21-18-27-82(50)69(102)60(38(2)3)79-67(100)62(41(6)74-54(87)35-71)78-56(89)37-73-64(97)48(34-59(94)95)77-55(88)36-72-63(96)44(31-57(90)91)30-52(85)61(39(4)70(103)104)80-66(99)49-20-16-17-26-81(49)68(46)101;1-7-8-9-10-11-12-13-14-15-21-51(85)75-43-24-22-41(23-25-43)62(96)77-45(33-56(91)92)49(83)32-44-39(5)74-64(98)48-20-18-29-82(48)68(102)58(37(2)3)79-66(100)60(40(6)73-52(86)26-27-70)78-54(88)36-72-63(97)46(34-57(93)94)76-53(87)35-71-61(95)42(31-55(89)90)30-50(84)59(38(4)69(103)104)80-65(99)47-19-16-17-28-81(47)67(44)101;1-7-8-9-10-11-12-13-14-15-21-50(84)74-42-24-22-40(23-25-42)61(95)76-44(31-55(90)91)48(82)30-43-38(5)73-63(97)47-20-18-27-81(47)67(101)57(36(2)3)78-65(99)59(39(6)72-51(85)33-69)77-53(87)35-71-62(96)45(32-56(92)93)75-52(86)34-70-60(94)41(29-54(88)89)28-49(83)58(37(4)68(102)103)79-64(98)46-19-16-17-26-80(46)66(43)100/h22-25,38-41,44,46-50,60-62H,7-21,26-37,71H2,1-6H3,(H,72,96)(H,73,97)(H,74,87)(H,75,98)(H,76,86)(H,77,88)(H,78,89)(H,79,100)(H,80,99)(H,90,91)(H,92,93)(H,94,95)(H,103,104);22-25,37-40,42,44-48,58-60H,7-21,26-36,70H2,1-6H3,(H,71,95)(H,72,97)(H,73,86)(H,74,98)(H,75,85)(H,76,87)(H,77,96)(H,78,88)(H,79,100)(H,80,99)(H,89,90)(H,91,92)(H,93,94)(H,103,104);22-25,36-39,41,43-47,57-59H,7-21,26-35,69H2,1-6H3,(H,70,94)(H,71,96)(H,72,85)(H,73,97)(H,74,84)(H,75,86)(H,76,95)(H,77,87)(H,78,99)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,102,103)
InChIKeyUUIZWOOYBZKEBR-UHFFFAOYSA-N
MW4384.94 g/mol
LogP-2.14
Rot. Bonds87

About 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid

5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid (PubChem CID 161196106) has the molecular formula C207H308N38O66 and a molecular weight of 4384.94 g/mol. Its IUPAC name is 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid
PubChem CID161196106
Molecular FormulaC207H308N38O66
Molecular Weight4384.94 g/mol
Exact Mass4382.19
IUPAC Name5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CCN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1
InChIInChI=1S/C70H104N12O22.C69H103N13O22.C68H101N13O22/c1-7-8-9-10-11-12-13-14-15-19-45(83)28-42-22-24-43(25-23-42)29-53(86)76-47(33-58(92)93)51(84)32-46-40(5)75-65(98)50-21-18-27-82(50)69(102)60(38(2)3)79-67(100)62(41(6)74-54(87)35-71)78-56(89)37-73-64(97)48(34-59(94)95)77-55(88)36-72-63(96)44(31-57(90)91)30-52(85)61(39(4)70(103)104)80-66(99)49-20-16-17-26-81(49)68(46)101;1-7-8-9-10-11-12-13-14-15-21-51(85)75-43-24-22-41(23-25-43)62(96)77-45(33-56(91)92)49(83)32-44-39(5)74-64(98)48-20-18-29-82(48)68(102)58(37(2)3)79-66(100)60(40(6)73-52(86)26-27-70)78-54(88)36-72-63(97)46(34-57(93)94)76-53(87)35-71-61(95)42(31-55(89)90)30-50(84)59(38(4)69(103)104)80-65(99)47-19-16-17-28-81(47)67(44)101;1-7-8-9-10-11-12-13-14-15-21-50(84)74-42-24-22-40(23-25-42)61(95)76-44(31-55(90)91)48(82)30-43-38(5)73-63(97)47-20-18-27-81(47)67(101)57(36(2)3)78-65(99)59(39(6)72-51(85)33-69)77-53(87)35-71-62(96)45(32-56(92)93)75-52(86)34-70-60(94)41(29-54(88)89)28-49(83)58(37(4)68(102)103)79-64(98)46-19-16-17-26-80(46)66(43)100/h22-25,38-41,44,46-50,60-62H,7-21,26-37,71H2,1-6H3,(H,72,96)(H,73,97)(H,74,87)(H,75,98)(H,76,86)(H,77,88)(H,78,89)(H,79,100)(H,80,99)(H,90,91)(H,92,93)(H,94,95)(H,103,104);22-25,37-40,42,44-48,58-60H,7-21,26-36,70H2,1-6H3,(H,71,95)(H,72,97)(H,73,86)(H,74,98)(H,75,85)(H,76,87)(H,77,96)(H,78,88)(H,79,100)(H,80,99)(H,89,90)(H,91,92)(H,93,94)(H,103,104);22-25,36-39,41,43-47,57-59H,7-21,26-35,69H2,1-6H3,(H,70,94)(H,71,96)(H,72,85)(H,73,97)(H,74,84)(H,75,86)(H,76,95)(H,77,87)(H,78,99)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,102,103)
InChIKeyUUIZWOOYBZKEBR-UHFFFAOYSA-N
XLogP-2.14
TPSA1610.91 Ų
H-Bond Donors44
H-Bond Acceptors57
Rotatable Bonds87
Heavy Atoms311
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004384.94
LogP ≤ 5-2.14
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1057

Analyze 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

4-[[16-(1-aminoethyl)-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-4-oxo-3-[[4-(tridecanoylamino)benzoyl]amino]butanoic acid
CID 11457610
4-[[16-[1-(2-aminoethylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-4-oxo-3-(pentadecanoylamino)butanoic acid
CID 11468989
4-[[16-(1-aminoethyl)-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(2R)-4-methoxy-4-oxo-2-(pentadecanoylamino)butanoyl]amino]-4-oxobutanoic acid
CID 11286383
(2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
CID 162939803
2-[16-(1-aminoethyl)-3-[[4-amino-2-(12-methyltetradec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
CID 85212681
(2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
CID 10844038
(4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-5-oxo-4-(pentadecanoylamino)pentanoic acid
CID 71716665
2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid
CID 162301431
(3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid
CID 163062165
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid
CID 160884784
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-9,15,18,21,24,27,30,33,36,39,42-undecaoxo-43-[(3S)-2-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-16,28-di(propan-2-yl)-5,45,50-trithia-8,14,17,20,23,26,29,32,35,41-decazatetracyclo[32.14.3.13,47.010,14]dopentaconta-1,3(52),47-trien-25-yl]acetic acid
CID 157314173
2-[45-[3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-9-carbamoyl-39-ethyl-1-hydroxy-42-(1-hydroxyethyl)-21,33-bis(1H-indol-3-ylmethyl)-4,4,11,17,20,23,26,29,32,35,38,41,44,50,50-pentadecaoxo-18,30-di(propan-2-yl)-4λ6,7,47,50λ6-tetrathia-3,10,16,19,22,25,28,31,34,37,43,51,53-tridecazatetracyclo[34.16.2.23,51.012,16]hexapentacontan-27-yl]acetic acid
CID 159671765

Frequently Asked Questions

What is the IUPAC name of 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid (CID 161196106) is 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid is CCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CCN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.CCCCCCCCCCCC(=O)Nc1ccc(C(=O)NC(CC(=O)O)C(=O)CC2C(=O)N3CCCCC3C(=O)NC(C(C)C(=O)O)C(=O)CC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)NC(=O)CN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC2C)cc1.
What is the InChIKey of 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid?
The InChIKey is UUIZWOOYBZKEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H104N12O22.C69H103N13O22.C68H101N13O22/c1-7-8-9-10-11-12-13-14-15-19-45(83)28-42-22-24-43(25-23-42)29-53(86)76-47(33-58(92)93)51(84)32-46-40(5)75-65(98)50-21-18-27-82(50)69(102)60(38(2)3)79-67(100)62(41(6)74-54(87)35-71)78-56(89)37-73-64(97)48(34-59(94)95)77-55(88)36-72-63(96)44(31-57(90)91)30-52(85)61(39(4)70(103)104)80-66(99)49-20-16-17-26-81(49)68(46)101;1-7-8-9-10-11-12-13-14-15-21-51(85)75-43-24-22-41(23-25-43)62(96)77-45(33-56(91)92)49(83)32-44-39(5)74-64(98)48-20-18-29-82(48)68(102)58(37(2)3)79-66(100)60(40(6)73-52(86)26-27-70)78-54(88)36-72-63(97)46(34-57(93)94)76-53(87)35-71-61(95)42(31-55(89)90)30-50(84)59(38(4)69(103)104)80-65(99)47-19-16-17-28-81(47)67(44)101;1-7-8-9-10-11-12-13-14-15-21-50(84)74-42-24-22-40(23-25-42)61(95)76-44(31-55(90)91)48(82)30-43-38(5)73-63(97)47-20-18-27-81(47)67(101)57(36(2)3)78-65(99)59(39(6)72-51(85)33-69)77-53(87)35-71-62(96)45(32-56(92)93)75-52(86)34-70-60(94)41(29-54(88)89)28-49(83)58(37(4)68(102)103)79-64(98)46-19-16-17-26-80(46)66(43)100/h22-25,38-41,44,46-50,60-62H,7-21,26-37,71H2,1-6H3,(H,72,96)(H,73,97)(H,74,87)(H,75,98)(H,76,86)(H,77,88)(H,78,89)(H,79,100)(H,80,99)(H,90,91)(H,92,93)(H,94,95)(H,103,104);22-25,37-40,42,44-48,58-60H,7-21,26-36,70H2,1-6H3,(H,71,95)(H,72,97)(H,73,86)(H,74,98)(H,75,85)(H,76,87)(H,77,96)(H,78,88)(H,79,100)(H,80,99)(H,89,90)(H,91,92)(H,93,94)(H,103,104);22-25,36-39,41,43-47,57-59H,7-21,26-35,69H2,1-6H3,(H,70,94)(H,71,96)(H,72,85)(H,73,97)(H,74,84)(H,75,86)(H,76,95)(H,77,87)(H,78,99)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,102,103).
What are the key properties of 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid?
5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid has a molecular weight of 4384.94 g/mol, XLogP of -2.14, 87 rotatable bonds, 44 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid;5-[16-[1-[(2-aminoacetyl)amino]ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-4-oxo-3-[[2-[4-(2-oxotridecyl)phenyl]acetyl]amino]pentanoic acid;5-[16-[1-(3-aminopropanoylamino)ethyl]-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,32-nonazatricyclo[32.4.0.07,11]octatriacontan-3-yl]-3-[[4-(dodecanoylamino)benzoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 161196106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).