3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid

C111H149IN22O26S — CID 172540727

About 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid

3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 172540727) has the molecular formula C111H149IN22O26S and a molecular weight of 2366.51 g/mol. Its IUPAC name is 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid
• PubChem CID: 172540727
• Molecular Formula: C111H149IN22O26S
• Molecular Weight: 2366.51 g/mol
• Exact Mass: 2364.98
• IUPAC Name: 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccc(CNC(=O)c3cccc(C(=O)O)c3)c2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C111H149IN22O26S/c1-62(2)47-81-100(146)121-79(39-42-115)99(145)125-84(50-65-17-9-7-10-18-65)106(152)132-94(63(3)4)109(155)122-78(27-16-40-113)98(144)131-89(108(154)120-77(38-41-114)95(117)141)60-161-61-91(136)119-88(58-134-43-45-159-46-44-134)107(153)129-83(52-67-30-34-76(35-31-67)160-59-93(139)140)102(148)130-87(56-92(137)138)105(151)128-86(54-69-20-14-26-75(112)49-69)104(150)127-85(53-68-19-13-21-70(48-68)57-118-97(143)73-24-15-25-74(55-73)111(157)158)103(149)126-82(51-66-28-32-72(33-29-66)71-22-11-8-12-23-71)101(147)123-80(36-37-90(116)135)110(156)133(6)64(5)96(142)124-81/h8,11-15,19-26,28-35,48-49,55,62-65,77-89,94H,7,9-10,16-18,27,36-47,50-54,56-61,113-115H2,1-6H3,(H2,116,135)(H2,117,141)(H,118,143)(H,119,136)(H,120,154)(H,121,146)(H,122,155)(H,123,147)(H,124,142)(H,125,145)(H,126,149)(H,127,150)(H,128,151)(H,129,153)(H,130,148)(H,131,144)(H,132,152)(H,137,138)(H,139,140)(H,157,158)/t64-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1
• InChIKey: OOMCNYINUQKJKB-GZEGPKNYSA-N
• XLogP: -0.63
• TPSA: 754.65 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2366.51
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid?

The IUPAC name of 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid (CID 172540727) is 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid.

What is the SMILES notation for 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid?

The canonical SMILES for 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid is CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccc(CNC(=O)c3cccc(C(=O)O)c3)c2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid?

The InChIKey is OOMCNYINUQKJKB-GZEGPKNYSA-N. The full InChI is InChI=1S/C111H149IN22O26S/c1-62(2)47-81-100(146)121-79(39-42-115)99(145)125-84(50-65-17-9-7-10-18-65)106(152)132-94(63(3)4)109(155)122-78(27-16-40-113)98(144)131-89(108(154)120-77(38-41-114)95(117)141)60-161-61-91(136)119-88(58-134-43-45-159-46-44-134)107(153)129-83(52-67-30-34-76(35-31-67)160-59-93(139)140)102(148)130-87(56-92(137)138)105(151)128-86(54-69-20-14-26-75(112)49-69)104(150)127-85(53-68-19-13-21-70(48-68)57-118-97(143)73-24-15-25-74(55-73)111(157)158)103(149)126-82(51-66-28-32-72(33-29-66)71-22-11-8-12-23-71)101(147)123-80(36-37-90(116)135)110(156)133(6)64(5)96(142)124-81/h8,11-15,19-26,28-35,48-49,55,62-65,77-89,94H,7,9-10,16-18,27,36-47,50-54,56-61,113-115H2,1-6H3,(H2,116,135)(H2,117,141)(H,118,143)(H,119,136)(H,120,154)(H,121,146)(H,122,155)(H,123,147)(H,124,142)(H,125,145)(H,126,149)(H,127,150)(H,128,151)(H,129,153)(H,130,148)(H,131,144)(H,132,152)(H,137,138)(H,139,140)(H,157,158)/t64-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1.

What are the key properties of 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid?

3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 2366.51 g/mol, XLogP of -0.63, 38 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-8-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-14-[(3-iodophenyl)methyl]-25,26-dimethyl-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-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]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 172540727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).