5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate

C172H204N18O47 — CID 164957719

About 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate (PubChem CID 164957719) has the molecular formula C172H204N18O47 and a molecular weight of 3275.60 g/mol. Its IUPAC name is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate.

Molecular Properties

• Compound Name: 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate
• PubChem CID: 164957719
• Molecular Formula: C172H204N18O47
• Molecular Weight: 3275.60 g/mol
• Exact Mass: 3273.41
• IUPAC Name: 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate
• SMILES: C/C(=N\CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O.COC(=O)[C@@H](CCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O)NC(=O)OCC1c2ccccc2-c2ccccc21.C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C111H134N14O35.C31H36N2O6.C30H34N2O6/c1-65(115-98(139)71-35-38-113-39-36-71)104(145)125-40-8-14-90(125)103(144)116-81-27-18-68(19-28-81)64-160-97(138)34-24-74(106(148)149)57-85(129)56-73(105(146)147)23-33-93(131)117-86(109(154)155)12-5-4-11-83(127)60-89(120-101(142)77-53-78(107(150)151)55-79(54-77)108(152)153)102(143)114-37-7-6-13-87(110(156)157)118-100(141)76(51-69-15-22-70-9-2-3-10-72(70)50-69)59-92(130)88(52-67-20-29-82(126)30-21-67)119-99(140)75(49-66-16-25-80(112)26-17-66)58-84(128)31-32-91(111(158)159)124-47-45-122(62-95(134)135)43-41-121(61-94(132)133)42-44-123(46-48-124)63-96(136)137;1-19(28-26(34)16-31(2,3)17-27(28)35)32-15-9-14-25(29(36)38-4)33-30(37)39-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24;1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h2-3,9-10,15-22,25-30,35-36,38-39,50,53-55,65,73-76,86-91,126H,4-8,11-14,23-24,31-34,37,40-49,51-52,56-64,112H2,1H3,(H,114,143)(H,115,139)(H,116,144)(H,117,131)(H,118,141)(H,119,140)(H,120,142)(H,132,133)(H,134,135)(H,136,137)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159);5-8,10-13,24-25,34H,9,14-18H2,1-4H3,(H,33,37);4-7,9-12,23-24,33H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/b;32-19+;31-18+/t65-,73-,74-,75-,76+,86-,87-,88-,89-,90+,91-;25-;24-/m111/s1
• InChIKey: RPAONEOQNGGTTG-RVHNTGAOSA-N
• XLogP: 15.77
• TPSA: 1003.27 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 44
• Rotatable Bonds: 83
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3275.60
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate?

The IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate (CID 164957719) is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate.

What is the SMILES notation for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate?

The canonical SMILES for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate is C/C(=N\CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O.COC(=O)[C@@H](CCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O)NC(=O)OCC1c2ccccc2-c2ccccc21.C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate?

The InChIKey is RPAONEOQNGGTTG-RVHNTGAOSA-N. The full InChI is InChI=1S/C111H134N14O35.C31H36N2O6.C30H34N2O6/c1-65(115-98(139)71-35-38-113-39-36-71)104(145)125-40-8-14-90(125)103(144)116-81-27-18-68(19-28-81)64-160-97(138)34-24-74(106(148)149)57-85(129)56-73(105(146)147)23-33-93(131)117-86(109(154)155)12-5-4-11-83(127)60-89(120-101(142)77-53-78(107(150)151)55-79(54-77)108(152)153)102(143)114-37-7-6-13-87(110(156)157)118-100(141)76(51-69-15-22-70-9-2-3-10-72(70)50-69)59-92(130)88(52-67-20-29-82(126)30-21-67)119-99(140)75(49-66-16-25-80(112)26-17-66)58-84(128)31-32-91(111(158)159)124-47-45-122(62-95(134)135)43-41-121(61-94(132)133)42-44-123(46-48-124)63-96(136)137;1-19(28-26(34)16-31(2,3)17-27(28)35)32-15-9-14-25(29(36)38-4)33-30(37)39-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24;1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h2-3,9-10,15-22,25-30,35-36,38-39,50,53-55,65,73-76,86-91,126H,4-8,11-14,23-24,31-34,37,40-49,51-52,56-64,112H2,1H3,(H,114,143)(H,115,139)(H,116,144)(H,117,131)(H,118,141)(H,119,140)(H,120,142)(H,132,133)(H,134,135)(H,136,137)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159);5-8,10-13,24-25,34H,9,14-18H2,1-4H3,(H,33,37);4-7,9-12,23-24,33H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/b;32-19+;31-18+/t65-,73-,74-,75-,76+,86-,87-,88-,89-,90+,91-;25-;24-/m111/s1.

What are the key properties of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate?

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate has a molecular weight of 3275.60 g/mol, XLogP of 15.77, 83 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate is sourced from PubChem (CID 164957719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).