2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

C100H140N24O21S — CID 172540724

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (PubChem CID 172540724) has the molecular formula C100H140N24O21S and a molecular weight of 2046.43 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• PubChem CID: 172540724
• Molecular Formula: C100H140N24O21S
• Molecular Weight: 2046.43 g/mol
• Exact Mass: 2045.03
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(-c3ccc(NC(C)=O)cc3)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)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](CC(C)C)NC1=O
• InChI: InChI=1S/C100H140N24O21S/c1-51(2)41-71-87(134)112-69(25-19-39-106-99(102)103)86(133)115-72(42-52(3)4)92(139)122-82(54(7)8)96(143)123-83(57(11)125)97(144)120-78(94(141)109-55(9)84(101)131)49-146-50-79(128)111-73(43-59-21-15-14-16-22-59)88(135)116-74(45-61-29-37-66(127)38-30-61)90(137)118-77(47-80(129)130)91(138)117-76(46-64-48-108-68-24-18-17-23-67(64)68)93(140)121-81(53(5)6)95(142)119-75(44-60-27-31-62(32-28-60)63-33-35-65(36-34-63)110-58(12)126)89(136)113-70(26-20-40-107-100(104)105)98(145)124(13)56(10)85(132)114-71/h14-18,21-24,27-38,48,51-57,69-78,81-83,108,125,127H,19-20,25-26,39-47,49-50H2,1-13H3,(H2,101,131)(H,109,141)(H,110,126)(H,111,128)(H,112,134)(H,113,136)(H,114,132)(H,115,133)(H,116,135)(H,117,138)(H,118,137)(H,119,142)(H,120,144)(H,121,140)(H,122,139)(H,123,143)(H,129,130)(H4,102,103,106)(H4,104,105,107)/t55-,56-,57+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,81-,82-,83-/m0/s1
• InChIKey: URCVJNGKIVCSAG-VRDSSMGHSA-N
• XLogP: -0.56
• TPSA: 717.25 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.43
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (CID 172540724) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(-c3ccc(NC(C)=O)cc3)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)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](CC(C)C)NC1=O.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The InChIKey is URCVJNGKIVCSAG-VRDSSMGHSA-N. The full InChI is InChI=1S/C100H140N24O21S/c1-51(2)41-71-87(134)112-69(25-19-39-106-99(102)103)86(133)115-72(42-52(3)4)92(139)122-82(54(7)8)96(143)123-83(57(11)125)97(144)120-78(94(141)109-55(9)84(101)131)49-146-50-79(128)111-73(43-59-21-15-14-16-22-59)88(135)116-74(45-61-29-37-66(127)38-30-61)90(137)118-77(47-80(129)130)91(138)117-76(46-64-48-108-68-24-18-17-23-67(64)68)93(140)121-81(53(5)6)95(142)119-75(44-60-27-31-62(32-28-60)63-33-35-65(36-34-63)110-58(12)126)89(136)113-70(26-20-40-107-100(104)105)98(145)124(13)56(10)85(132)114-71/h14-18,21-24,27-38,48,51-57,69-78,81-83,108,125,127H,19-20,25-26,39-47,49-50H2,1-13H3,(H2,101,131)(H,109,141)(H,110,126)(H,111,128)(H,112,134)(H,113,136)(H,114,132)(H,115,133)(H,116,135)(H,117,138)(H,118,137)(H,119,142)(H,120,144)(H,121,140)(H,122,139)(H,123,143)(H,129,130)(H4,102,103,106)(H4,104,105,107)/t55-,56-,57+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,81-,82-,83-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid has a molecular weight of 2046.43 g/mol, XLogP of -0.56, 30 rotatable bonds, 26 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-20-[[4-(4-acetamidophenyl)phenyl]methyl]-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is sourced from PubChem (CID 172540724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).