2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

C100H139N23O20S — CID 172541073

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (PubChem CID 172541073) has the molecular formula C100H139N23O20S and a molecular weight of 2015.42 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• PubChem CID: 172541073
• Molecular Formula: C100H139N23O20S
• Molecular Weight: 2015.42 g/mol
• Exact Mass: 2014.03
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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](C2CCCCC2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(-c3ccccc3)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/C100H139N23O20S/c1-53(2)44-71-91(136)120-81(55(5)6)95(140)121-82(58(9)124)96(141)118-77(93(138)109-56(7)84(101)129)51-144-52-78(126)110-72(45-59-24-14-11-15-25-59)87(132)114-73(47-61-36-40-66(125)41-37-61)89(134)116-76(49-79(127)128)90(135)115-75(48-65-50-108-68-31-21-20-30-67(65)68)92(137)119-80(54(3)4)94(139)117-74(46-60-34-38-63(39-35-60)62-26-16-12-17-27-62)88(133)112-70(33-23-43-107-100(104)105)98(143)123(10)57(8)85(130)122-83(64-28-18-13-19-29-64)97(142)111-69(86(131)113-71)32-22-42-106-99(102)103/h11-12,14-17,20-21,24-27,30-31,34-41,50,53-58,64,69-77,80-83,108,124-125H,13,18-19,22-23,28-29,32-33,42-49,51-52H2,1-10H3,(H2,101,129)(H,109,138)(H,110,126)(H,111,142)(H,112,133)(H,113,131)(H,114,132)(H,115,135)(H,116,134)(H,117,139)(H,118,141)(H,119,137)(H,120,136)(H,121,140)(H,122,130)(H,127,128)(H4,102,103,106)(H4,104,105,107)/t56-,57-,58+,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,82-,83+/m0/s1
• InChIKey: PFRVJYMNTDPNAC-YRKAKNIOSA-N
• XLogP: 0.02
• TPSA: 688.15 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.42
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	22

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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (CID 172541073) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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](C2CCCCC2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(-c3ccccc3)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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The InChIKey is PFRVJYMNTDPNAC-YRKAKNIOSA-N. The full InChI is InChI=1S/C100H139N23O20S/c1-53(2)44-71-91(136)120-81(55(5)6)95(140)121-82(58(9)124)96(141)118-77(93(138)109-56(7)84(101)129)51-144-52-78(126)110-72(45-59-24-14-11-15-25-59)87(132)114-73(47-61-36-40-66(125)41-37-61)89(134)116-76(49-79(127)128)90(135)115-75(48-65-50-108-68-31-21-20-30-67(65)68)92(137)119-80(54(3)4)94(139)117-74(46-60-34-38-63(39-35-60)62-26-16-12-17-27-62)88(133)112-70(33-23-43-107-100(104)105)98(143)123(10)57(8)85(130)122-83(64-28-18-13-19-29-64)97(142)111-69(86(131)113-71)32-22-42-106-99(102)103/h11-12,14-17,20-21,24-27,30-31,34-41,50,53-58,64,69-77,80-83,108,124-125H,13,18-19,22-23,28-29,32-33,42-49,51-52H2,1-10H3,(H2,101,129)(H,109,138)(H,110,126)(H,111,142)(H,112,133)(H,113,131)(H,114,132)(H,115,135)(H,116,134)(H,117,139)(H,118,141)(H,119,137)(H,120,136)(H,121,140)(H,122,130)(H,127,128)(H4,102,103,106)(H4,104,105,107)/t56-,57-,58+,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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 2015.42 g/mol, XLogP of 0.02, 28 rotatable bonds, 25 hydrogen bond donors, and 22 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)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-29-cyclohexyl-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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)-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 172541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).