2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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

C94H136N20O22S — CID 176753236

About 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 176753236) has the molecular formula C94H136N20O22S and a molecular weight of 1930.31 g/mol. Its IUPAC name is 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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: 176753236
• Molecular Formula: C94H136N20O22S
• Molecular Weight: 1930.31 g/mol
• Exact Mass: 1928.99
• IUPAC Name: 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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: CCC(C)[C@@H]1NC(=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(OCC(=O)O)cc2)NC(=O)[C@H](CNC)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC1=O
• InChI: InChI=1S/C94H136N20O22S/c1-14-52(10)78-93(134)103-63(25-20-35-95)81(122)104-65(37-48(2)3)83(124)102-64(34-36-96)82(123)105-66(38-49(4)5)86(127)112-77(51(8)9)92(133)114-79(54(12)115)94(135)110-72(90(131)100-53(11)80(97)121)46-137-47-73(116)101-71(44-98-13)89(130)106-67(40-56-28-32-60(33-29-56)136-45-75(119)120)84(125)108-70(42-74(117)118)85(126)107-69(41-59-43-99-62-24-19-18-23-61(59)62)88(129)111-76(50(6)7)91(132)109-68(87(128)113-78)39-55-26-30-58(31-27-55)57-21-16-15-17-22-57/h15-19,21-24,26-33,43,48-54,63-72,76-79,98-99,115H,14,20,25,34-42,44-47,95-96H2,1-13H3,(H2,97,121)(H,100,131)(H,101,116)(H,102,124)(H,103,134)(H,104,122)(H,105,123)(H,106,130)(H,107,126)(H,108,125)(H,109,132)(H,110,135)(H,111,129)(H,112,127)(H,113,128)(H,114,133)(H,117,118)(H,119,120)/t52?,53-,54?,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-,79-/m0/s1
• InChIKey: OXSYCLFQXYMSGQ-DWQOLMPGSA-N
• XLogP: -1.54
• TPSA: 663.51 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.31
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 176753236) is 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 CCC(C)[C@@H]1NC(=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(OCC(=O)O)cc2)NC(=O)[C@H](CNC)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC1=O.

What is the InChIKey of 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 OXSYCLFQXYMSGQ-DWQOLMPGSA-N. The full InChI is InChI=1S/C94H136N20O22S/c1-14-52(10)78-93(134)103-63(25-20-35-95)81(122)104-65(37-48(2)3)83(124)102-64(34-36-96)82(123)105-66(38-49(4)5)86(127)112-77(51(8)9)92(133)114-79(54(12)115)94(135)110-72(90(131)100-53(11)80(97)121)46-137-47-73(116)101-71(44-98-13)89(130)106-67(40-56-28-32-60(33-29-56)136-45-75(119)120)84(125)108-70(42-74(117)118)85(126)107-69(41-59-43-99-62-24-19-18-23-61(59)62)88(129)111-76(50(6)7)91(132)109-68(87(128)113-78)39-55-26-30-58(31-27-55)57-21-16-15-17-22-57/h15-19,21-24,26-33,43,48-54,63-72,76-79,98-99,115H,14,20,25,34-42,44-47,95-96H2,1-13H3,(H2,97,121)(H,100,131)(H,101,116)(H,102,124)(H,103,134)(H,104,122)(H,105,123)(H,106,130)(H,107,126)(H,108,125)(H,109,132)(H,110,135)(H,111,129)(H,112,127)(H,113,128)(H,114,133)(H,117,118)(H,119,120)/t52?,53-,54?,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-,79-/m0/s1.

What are the key properties of 2-[(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)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 1930.31 g/mol, XLogP of -1.54, 31 rotatable bonds, 23 hydrogen bond donors, and 24 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)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-23-butan-2-yl-8-[[4-(carboxymethoxy)phenyl]methyl]-41-(1-hydroxyethyl)-14-(1H-indol-3-ylmethyl)-5-(methylaminomethyl)-29,35-bis(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 176753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).