(2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide

C105H132ClN21O26 — CID 46175103

About (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide

(2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide (PubChem CID 46175103) has the molecular formula C105H132ClN21O26 and a molecular weight of 2139.78 g/mol. Its IUPAC name is (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide
• PubChem CID: 46175103
• Molecular Formula: C105H132ClN21O26
• Molecular Weight: 2139.78 g/mol
• Exact Mass: 2137.93
• IUPAC Name: (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide
• SMILES: CC(C)C/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C105H132ClN21O26/c1-54(2)20-12-9-17-27-80(136)114-76(51-79(109)135)96(144)119-77-52-110-99(147)89(66-36-45-78(134)71(106)50-66)123-91(139)57(6)113-94(142)74(48-55(3)4)115-81(137)53-111-98(146)84(62-28-37-67(130)38-29-62)126-101(149)83(59(8)129)121-103(151)87(64-32-41-69(132)42-33-64)124-93(141)73(26-19-47-108)116-95(143)75(49-60-21-13-10-14-22-60)118-100(148)82(58(7)128)120-104(152)88(65-34-43-70(133)44-35-65)127-105(153)85(61-23-15-11-16-24-61)122-90(138)56(5)112-92(140)72(25-18-46-107)117-102(150)86(125-97(77)145)63-30-39-68(131)40-31-63/h9-17,21-24,27-45,50,54-59,72-77,82-89,128-134H,18-20,25-26,46-49,51-53,107-108H2,1-8H3,(H2,109,135)(H,110,147)(H,111,146)(H,112,140)(H,113,142)(H,114,136)(H,115,137)(H,116,143)(H,117,150)(H,118,148)(H,119,144)(H,120,152)(H,121,151)(H,122,138)(H,123,139)(H,124,141)(H,125,145)(H,126,149)(H,127,153)/b12-9+,27-17-/t56-,57+,58-,59+,72+,73+,74-,75-,76-,77-,82-,83+,84-,85-,86+,87-,88+,89-/m0/s1
• InChIKey: WXZDGGYNDDNBMD-WSEFBIRDSA-N
• XLogP: -0.99
• TPSA: 760.54 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.78
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide (CID 46175103) is (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide is CC(C)C/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O.

What is the InChIKey of (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide?

The InChIKey is WXZDGGYNDDNBMD-WSEFBIRDSA-N. The full InChI is InChI=1S/C105H132ClN21O26/c1-54(2)20-12-9-17-27-80(136)114-76(51-79(109)135)96(144)119-77-52-110-99(147)89(66-36-45-78(134)71(106)50-66)123-91(139)57(6)113-94(142)74(48-55(3)4)115-81(137)53-111-98(146)84(62-28-37-67(130)38-29-62)126-101(149)83(59(8)129)121-103(151)87(64-32-41-69(132)42-33-64)124-93(141)73(26-19-47-108)116-95(143)75(49-60-21-13-10-14-22-60)118-100(148)82(58(7)128)120-104(152)88(65-34-43-70(133)44-35-65)127-105(153)85(61-23-15-11-16-24-61)122-90(138)56(5)112-92(140)72(25-18-46-107)117-102(150)86(125-97(77)145)63-30-39-68(131)40-31-63/h9-17,21-24,27-45,50,54-59,72-77,82-89,128-134H,18-20,25-26,46-49,51-53,107-108H2,1-8H3,(H2,109,135)(H,110,147)(H,111,146)(H,112,140)(H,113,142)(H,114,136)(H,115,137)(H,116,143)(H,117,150)(H,118,148)(H,119,144)(H,120,152)(H,121,151)(H,122,138)(H,123,139)(H,124,141)(H,125,145)(H,126,149)(H,127,153)/b12-9+,27-17-/t56-,57+,58-,59+,72+,73+,74-,75-,76-,77-,82-,83+,84-,85-,86+,87-,88+,89-/m0/s1.

What are the key properties of (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide?

(2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide has a molecular weight of 2139.78 g/mol, XLogP of -0.99, 27 rotatable bonds, 28 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,5R,8S,11S,14R,17S,20S,23R,26S,29R,32S,38S,41R,44S,48S)-5,23-bis(3-aminopropyl)-20-benzyl-44-(3-chloro-4-hydroxyphenyl)-17-[(1S)-1-hydroxyethyl]-29-[(1R)-1-hydroxyethyl]-2,14,26,32-tetrakis(4-hydroxyphenyl)-8,41-dimethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49-hexadecaoxo-11-phenyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide is sourced from PubChem (CID 46175103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).