(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate

C121H184N12O28 — CID 159041564

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate (PubChem CID 159041564) has the molecular formula C121H184N12O28 and a molecular weight of 2254.86 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate
• PubChem CID: 159041564
• Molecular Formula: C121H184N12O28
• Molecular Weight: 2254.86 g/mol
• Exact Mass: 2253.33
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(C)=O
• InChI: InChI=1S/C61H94N6O14.C60H90N6O14/c1-38(2)32-49(62-12)58(72)80-53(36-45-16-20-47(21-17-45)66-24-28-76-29-25-66)56(70)65(15)51(34-40(5)6)60(74)79-44(11)55(69)63(13)52(35-41(7)8)61(75)81-54(37-46-18-22-48(23-19-46)67-26-30-77-31-27-67)57(71)64(14)50(33-39(3)4)59(73)78-43(10)42(9)68;1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h16-23,38-41,43-44,49-54,62H,24-37H2,1-15H3;15-22,37-42,47-52H,23-36H2,1-14H3/t43-,44-,49+,50+,51+,52+,53-,54-;41-,42-,47+,48+,49+,50+,51-,52-/m11/s1
• InChIKey: JWCVIHNPJDBWKP-YUZWXUIESA-N
• XLogP: 11.01
• TPSA: 431.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.86
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate (CID 159041564) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(C)=O.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate?

The InChIKey is JWCVIHNPJDBWKP-YUZWXUIESA-N. The full InChI is InChI=1S/C61H94N6O14.C60H90N6O14/c1-38(2)32-49(62-12)58(72)80-53(36-45-16-20-47(21-17-45)66-24-28-76-29-25-66)56(70)65(15)51(34-40(5)6)60(74)79-44(11)55(69)63(13)52(35-41(7)8)61(75)81-54(37-46-18-22-48(23-19-46)67-26-30-77-31-27-67)57(71)64(14)50(33-39(3)4)59(73)78-43(10)42(9)68;1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h16-23,38-41,43-44,49-54,62H,24-37H2,1-15H3;15-22,37-42,47-52H,23-36H2,1-14H3/t43-,44-,49+,50+,51+,52+,53-,54-;41-,42-,47+,48+,49+,50+,51-,52-/m11/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate?

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate has a molecular weight of 2254.86 g/mol, XLogP of 11.01, 44 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 159041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).