4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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

C109H147N21O25S — CID 172540883

About 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 172540883) has the molecular formula C109H147N21O25S and a molecular weight of 2183.56 g/mol. Its IUPAC name is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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: 172540883
• Molecular Formula: C109H147N21O25S
• Molecular Weight: 2183.56 g/mol
• Exact Mass: 2182.06
• IUPAC Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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: CC(=O)NCc1cccc(C[C@@H]2NC(=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](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3cccc(C)c3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC2=O)c1
• InChI: InChI=1S/C109H147N21O25S/c1-60(2)46-80-98(142)118-78(42-45-112)97(141)122-85(49-65-19-11-9-12-20-65)105(149)129-93(61(3)4)107(151)119-77(26-17-43-110)96(140)128-88(106(150)117-76(41-44-111)94(114)138)58-156-59-90(133)116-81(54-70-22-16-23-71(48-70)56-115-64(7)131)99(143)123-84(52-68-31-37-75(38-32-68)155-57-92(136)137)102(146)127-87(55-91(134)135)104(148)126-86(53-69-21-15-18-62(5)47-69)103(147)125-83(51-67-29-35-74(36-30-67)109(153)154)101(145)124-82(50-66-27-33-73(34-28-66)72-24-13-10-14-25-72)100(144)120-79(39-40-89(113)132)108(152)130(8)63(6)95(139)121-80/h10,13-16,18,21-25,27-38,47-48,60-61,63,65,76-88,93H,9,11-12,17,19-20,26,39-46,49-59,110-112H2,1-8H3,(H2,113,132)(H2,114,138)(H,115,131)(H,116,133)(H,117,150)(H,118,142)(H,119,151)(H,120,144)(H,121,139)(H,122,141)(H,123,143)(H,124,145)(H,125,147)(H,126,148)(H,127,146)(H,128,140)(H,129,149)(H,134,135)(H,136,137)(H,153,154)/t63-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,93-/m0/s1
• InChIKey: YJKKMGLAMWHRLM-XYQVFVIVSA-N
• XLogP: -0.31
• TPSA: 742.18 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2183.56
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 172540883) is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 CC(=O)NCc1cccc(C[C@@H]2NC(=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](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3cccc(C)c3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC2=O)c1.

What is the InChIKey of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 YJKKMGLAMWHRLM-XYQVFVIVSA-N. The full InChI is InChI=1S/C109H147N21O25S/c1-60(2)46-80-98(142)118-78(42-45-112)97(141)122-85(49-65-19-11-9-12-20-65)105(149)129-93(61(3)4)107(151)119-77(26-17-43-110)96(140)128-88(106(150)117-76(41-44-111)94(114)138)58-156-59-90(133)116-81(54-70-22-16-23-71(48-70)56-115-64(7)131)99(143)123-84(52-68-31-37-75(38-32-68)155-57-92(136)137)102(146)127-87(55-91(134)135)104(148)126-86(53-69-21-15-18-62(5)47-69)103(147)125-83(51-67-29-35-74(36-30-67)109(153)154)101(145)124-82(50-66-27-33-73(34-28-66)72-24-13-10-14-25-72)100(144)120-79(39-40-89(113)132)108(152)130(8)63(6)95(139)121-80/h10,13-16,18,21-25,27-38,47-48,60-61,63,65,76-88,93H,9,11-12,17,19-20,26,39-46,49-59,110-112H2,1-8H3,(H2,113,132)(H2,114,138)(H,115,131)(H,116,133)(H,117,150)(H,118,142)(H,119,151)(H,120,144)(H,121,139)(H,122,141)(H,123,143)(H,124,145)(H,125,147)(H,126,148)(H,127,146)(H,128,140)(H,129,149)(H,134,135)(H,136,137)(H,153,154)/t63-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,93-/m0/s1.

What are the key properties of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 2183.56 g/mol, XLogP of -0.31, 37 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-5-[[3-(acetamidomethyl)phenyl]methyl]-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]-25,26-dimethyl-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 172540883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).