4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid

C107H140N18O27S — CID 174035519

About 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid

4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid (PubChem CID 174035519) has the molecular formula C107H140N18O27S and a molecular weight of 2142.46 g/mol. Its IUPAC name is 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid
• PubChem CID: 174035519
• Molecular Formula: C107H140N18O27S
• Molecular Weight: 2142.46 g/mol
• Exact Mass: 2140.99
• IUPAC Name: 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid
• SMILES: Cc1cccc(C[C@@H]2NC(=O)C(CC(=O)O)NC(=O)[C@@](C)([C@H](C)c3ccc(C(=O)O)cc3)NC(=O)C(C)NC(=O)CSC[C@@H](C(=O)NC(CCN)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)C(C)N(C)C(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC2=O)c1
• InChI: InChI=1S/C107H140N18O27S/c1-57(2)46-77-95(138)113-76(43-45-109)94(137)116-80(48-63-19-13-11-14-20-63)100(143)123-89(58(3)4)102(145)114-75(40-41-86(127)128)93(136)121-84(101(144)112-74(42-44-108)90(110)133)55-153-56-85(126)111-61(7)91(134)124-107(9,60(6)68-34-36-72(37-35-68)105(149)150)106(151)122-82(53-87(129)130)99(142)119-81(52-67-21-17-18-59(5)47-67)97(140)117-78(50-65-26-32-71(33-27-65)104(147)148)96(139)118-79(49-64-24-30-70(31-25-64)69-22-15-12-16-23-69)98(141)120-83(103(146)125(10)62(8)92(135)115-77)51-66-28-38-73(39-29-66)152-54-88(131)132/h12,15-18,21-39,47,57-58,60-63,74-84,89H,11,13-14,19-20,40-46,48-56,108-109H2,1-10H3,(H2,110,133)(H,111,126)(H,112,144)(H,113,138)(H,114,145)(H,115,135)(H,116,137)(H,117,140)(H,118,139)(H,119,142)(H,120,141)(H,121,136)(H,122,151)(H,123,143)(H,124,134)(H,127,128)(H,129,130)(H,131,132)(H,147,148)(H,149,150)/t60-,61?,62?,74?,75+,76+,77-,78+,79+,80+,81+,82?,83+,84+,89?,107-/m1/s1
• InChIKey: LZTQRMOPTNUJTF-HYCFVJJQSA-N
• XLogP: 1.58
• TPSA: 718.57 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.46
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid (CID 174035519) is 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid is Cc1cccc(C[C@@H]2NC(=O)C(CC(=O)O)NC(=O)[C@@](C)([C@H](C)c3ccc(C(=O)O)cc3)NC(=O)C(C)NC(=O)CSC[C@@H](C(=O)NC(CCN)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)C(C)N(C)C(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC2=O)c1.

What is the InChIKey of 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid?

The InChIKey is LZTQRMOPTNUJTF-HYCFVJJQSA-N. The full InChI is InChI=1S/C107H140N18O27S/c1-57(2)46-77-95(138)113-76(43-45-109)94(137)116-80(48-63-19-13-11-14-20-63)100(143)123-89(58(3)4)102(145)114-75(40-41-86(127)128)93(136)121-84(101(144)112-74(42-44-108)90(110)133)55-153-56-85(126)111-61(7)91(134)124-107(9,60(6)68-34-36-72(37-35-68)105(149)150)106(151)122-82(53-87(129)130)99(142)119-81(52-67-21-17-18-59(5)47-67)97(140)117-78(50-65-26-32-71(33-27-65)104(147)148)96(139)118-79(49-64-24-30-70(31-25-64)69-22-15-12-16-23-69)98(141)120-83(103(146)125(10)62(8)92(135)115-77)51-66-28-38-73(39-29-66)152-54-88(131)132/h12,15-18,21-39,47,57-58,60-63,74-84,89H,11,13-14,19-20,40-46,48-56,108-109H2,1-10H3,(H2,110,133)(H,111,126)(H,112,144)(H,113,138)(H,114,145)(H,115,135)(H,116,137)(H,117,140)(H,118,139)(H,119,142)(H,120,141)(H,121,136)(H,122,151)(H,123,143)(H,124,134)(H,127,128)(H,129,130)(H,131,132)(H,147,148)(H,149,150)/t60-,61?,62?,74?,75+,76+,77-,78+,79+,80+,81+,82?,83+,84+,89?,107-/m1/s1.

What are the key properties of 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid?

4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid has a molecular weight of 2142.46 g/mol, XLogP of 1.58, 33 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8R,14S,17S,20S,23S,29R,32S,35S,41S,44R)-32-(2-aminoethyl)-41-(2-carboxyethyl)-23-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-8-[(1R)-1-(4-carboxyphenyl)ethyl]-35-(cyclohexylmethyl)-44-[(1,4-diamino-1-oxobutan-2-yl)carbamoyl]-5,8,25,26-tetramethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-17-yl]methyl]benzoic acid is sourced from PubChem (CID 174035519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).