4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid

C102H143N19O21S — CID 176753325

About 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid

4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid (PubChem CID 176753325) has the molecular formula C102H143N19O21S and a molecular weight of 2003.44 g/mol. Its IUPAC name is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid
• PubChem CID: 176753325
• Molecular Formula: C102H143N19O21S
• Molecular Weight: 2003.44 g/mol
• Exact Mass: 2002.04
• IUPAC Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid
• SMILES: Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3ccncc3)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)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](CCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC2=O)c1
• InChI: InChI=1S/C102H143N19O21S/c1-56(2)45-73-90(129)110-72(38-42-104)89(128)112-78(48-63-24-15-11-16-25-63)96(135)120-85(58(5)6)100(139)121-86(61(9)122)101(140)118-81(98(137)107-60(8)87(105)126)54-143-55-82(123)108-74(51-66-39-43-106-44-40-66)91(130)113-76(49-65-32-36-70(37-33-65)102(141)142)93(132)116-80(53-83(124)125)95(134)115-79(52-67-26-19-21-59(7)46-67)97(136)119-84(57(3)4)99(138)117-77(50-64-30-34-69(35-31-64)68-27-17-12-18-28-68)94(133)114-75(47-62-22-13-10-14-23-62)92(131)109-71(29-20-41-103)88(127)111-73/h12,17-19,21,26-28,30-37,39-40,43-44,46,56-58,60-63,71-81,84-86,122H,10-11,13-16,20,22-25,29,38,41-42,45,47-55,103-104H2,1-9H3,(H2,105,126)(H,107,137)(H,108,123)(H,109,131)(H,110,129)(H,111,127)(H,112,128)(H,113,130)(H,114,133)(H,115,134)(H,116,132)(H,117,138)(H,118,140)(H,119,136)(H,120,135)(H,121,139)(H,124,125)(H,141,142)/t60-,61+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-,86-/m0/s1
• InChIKey: XJEMXTBKZXXOSA-CJCUSSAXSA-N
• XLogP: 1.79
• TPSA: 639.35 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid (CID 176753325) is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid is Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3ccncc3)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)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](CCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC2=O)c1.

What is the InChIKey of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?

The InChIKey is XJEMXTBKZXXOSA-CJCUSSAXSA-N. The full InChI is InChI=1S/C102H143N19O21S/c1-56(2)45-73-90(129)110-72(38-42-104)89(128)112-78(48-63-24-15-11-16-25-63)96(135)120-85(58(5)6)100(139)121-86(61(9)122)101(140)118-81(98(137)107-60(8)87(105)126)54-143-55-82(123)108-74(51-66-39-43-106-44-40-66)91(130)113-76(49-65-32-36-70(37-33-65)102(141)142)93(132)116-80(53-83(124)125)95(134)115-79(52-67-26-19-21-59(7)46-67)97(136)119-84(57(3)4)99(138)117-77(50-64-30-34-69(35-31-64)68-27-17-12-18-28-68)94(133)114-75(47-62-22-13-10-14-23-62)92(131)109-71(29-20-41-103)88(127)111-73/h12,17-19,21,26-28,30-37,39-40,43-44,46,56-58,60-63,71-81,84-86,122H,10-11,13-16,20,22-25,29,38,41-42,45,47-55,103-104H2,1-9H3,(H2,105,126)(H,107,137)(H,108,123)(H,109,131)(H,110,129)(H,111,127)(H,112,128)(H,113,130)(H,114,133)(H,115,134)(H,116,132)(H,117,138)(H,118,140)(H,119,136)(H,120,135)(H,121,139)(H,124,125)(H,141,142)/t60-,61+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-,86-/m0/s1.

What are the key properties of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?

4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid has a molecular weight of 2003.44 g/mol, XLogP of 1.79, 29 rotatable bonds, 21 hydrogen bond donors, and 23 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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-11-(carboxymethyl)-23,35-bis(cyclohexylmethyl)-41-[(1R)-1-hydroxyethyl]-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]-17,38-di(propan-2-yl)-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid is sourced from PubChem (CID 176753325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).