2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate

C73H124N14O15 — CID 89425752

About 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate

2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate (PubChem CID 89425752) has the molecular formula C73H124N14O15 and a molecular weight of 1437.88 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate
• PubChem CID: 89425752
• Molecular Formula: C73H124N14O15
• Molecular Weight: 1437.88 g/mol
• Exact Mass: 1436.94
• IUPAC Name: 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate
• SMILES: C=C(C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)Nc1ccc(C(=O)OCCN2CCOCC2)cc1N
• InChI: InChI=1S/C73H124N14O15/c1-24-52-69(96)81(18)39-58(88)82(19)54(33-40(2)3)65(92)79-59(44(10)11)72(99)83(20)55(34-41(4)5)64(91)76-48(16)63(90)77-49(17)68(95)84(21)56(35-42(6)7)70(97)85(22)57(36-43(8)9)71(98)86(23)61(45(12)13)67(94)80-60(66(93)78-52)62(89)46(14)37-47(15)75-53-26-25-50(38-51(53)74)73(100)102-32-29-87-27-30-101-31-28-87/h25-26,38,40-46,48-49,52,54-57,59-62,75,89H,15,24,27-37,39,74H2,1-14,16-23H3,(H,76,91)(H,77,90)(H,78,93)(H,79,92)(H,80,94)/t46-,48+,49-,52+,54+,55+,56+,57+,59+,60+,61+,62-/m1/s1
• InChIKey: HMWVRURHTMVXEO-DIGDHUCFSA-N
• XLogP: 3.05
• TPSA: 364.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate?

The IUPAC name of 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate (CID 89425752) is 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate?

The canonical SMILES for 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate is C=C(C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)Nc1ccc(C(=O)OCCN2CCOCC2)cc1N.

What is the InChIKey of 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate?

The InChIKey is HMWVRURHTMVXEO-DIGDHUCFSA-N. The full InChI is InChI=1S/C73H124N14O15/c1-24-52-69(96)81(18)39-58(88)82(19)54(33-40(2)3)65(92)79-59(44(10)11)72(99)83(20)55(34-41(4)5)64(91)76-48(16)63(90)77-49(17)68(95)84(21)56(35-42(6)7)70(97)85(22)57(36-43(8)9)71(98)86(23)61(45(12)13)67(94)80-60(66(93)78-52)62(89)46(14)37-47(15)75-53-26-25-50(38-51(53)74)73(100)102-32-29-87-27-30-101-31-28-87/h25-26,38,40-46,48-49,52,54-57,59-62,75,89H,15,24,27-37,39,74H2,1-14,16-23H3,(H,76,91)(H,77,90)(H,78,93)(H,79,92)(H,80,94)/t46-,48+,49-,52+,54+,55+,56+,57+,59+,60+,61+,62-/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate?

2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate has a molecular weight of 1437.88 g/mol, XLogP of 3.05, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 3-amino-4-[[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-5-hydroxy-4-methylpent-1-en-2-yl]amino]benzoate is sourced from PubChem (CID 89425752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).