(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate

C193H387N11O25 — CID 163553411

IUPAC(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
SMILESCCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC1=O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)OC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C67H133N3O9.C60H120N4O6.C35H70N2O6.C31H64N2O4/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4;1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4;1-6-8-10-12-14-16-18-20-24-30(38)28-37(29-31(39)25-21-19-17-15-13-11-9-7-2)27-23-22-26-32(33(40)41)36-34(42)43-35(3,4)5;1-4-6-8-10-12-14-16-18-22-28(34)26-33(25-21-20-24-30(32)31(36)37-3)27-29(35)23-19-17-15-13-11-9-7-5-2/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77);53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69);30-32,38-39H,6-29H2,1-5H3,(H,36,42)(H,40,41);28-30,34-35H,4-27,32H2,1-3H3/t58-,59-,60-,61-,62-,63-;53-,54-,55-,56-,57-,58+;30-,31-,32-;28-,29-,30+/m1111/s1
InChIKeyFKZSKDGLQJQQEU-UDKNCJTFSA-N
MW3262.27 g/mol
LogP44.98
Rot. Bonds169

About (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate

(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate (PubChem CID 163553411) has the molecular formula C193H387N11O25 and a molecular weight of 3262.27 g/mol. Its IUPAC name is (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate.

Molecular Properties

Compound Name(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
PubChem CID163553411
Molecular FormulaC193H387N11O25
Molecular Weight3262.27 g/mol
Exact Mass3259.93
IUPAC Name(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
SMILESCCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC1=O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)OC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C67H133N3O9.C60H120N4O6.C35H70N2O6.C31H64N2O4/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4;1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4;1-6-8-10-12-14-16-18-20-24-30(38)28-37(29-31(39)25-21-19-17-15-13-11-9-7-2)27-23-22-26-32(33(40)41)36-34(42)43-35(3,4)5;1-4-6-8-10-12-14-16-18-22-28(34)26-33(25-21-20-24-30(32)31(36)37-3)27-29(35)23-19-17-15-13-11-9-7-5-2/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77);53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69);30-32,38-39H,6-29H2,1-5H3,(H,36,42)(H,40,41);28-30,34-35H,4-27,32H2,1-3H3/t58-,59-,60-,61-,62-,63-;53-,54-,55-,56-,57-,58+;30-,31-,32-;28-,29-,30+/m1111/s1
InChIKeyFKZSKDGLQJQQEU-UDKNCJTFSA-N
XLogP44.98
TPSA538.84 Ų
H-Bond Donors19
H-Bond Acceptors30
Rotatable Bonds169
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003262.27
LogP ≤ 544.98
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate with MolForge

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Related Compounds

methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
CID 118603450
(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 158717969
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 171080433
(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118606197
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
CID 167380911
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The IUPAC name of (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate (CID 163553411) is (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate.
What is the SMILES notation for (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The canonical SMILES for (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate is CCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC1=O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)OC)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The InChIKey is FKZSKDGLQJQQEU-UDKNCJTFSA-N. The full InChI is InChI=1S/C67H133N3O9.C60H120N4O6.C35H70N2O6.C31H64N2O4/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4;1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4;1-6-8-10-12-14-16-18-20-24-30(38)28-37(29-31(39)25-21-19-17-15-13-11-9-7-2)27-23-22-26-32(33(40)41)36-34(42)43-35(3,4)5;1-4-6-8-10-12-14-16-18-22-28(34)26-33(25-21-20-24-30(32)31(36)37-3)27-29(35)23-19-17-15-13-11-9-7-5-2/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77);53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69);30-32,38-39H,6-29H2,1-5H3,(H,36,42)(H,40,41);28-30,34-35H,4-27,32H2,1-3H3/t58-,59-,60-,61-,62-,63-;53-,54-,55-,56-,57-,58+;30-,31-,32-;28-,29-,30+/m1111/s1.
What are the key properties of (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
(3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate has a molecular weight of 3262.27 g/mol, XLogP of 44.98, 169 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methyl (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate;methyl (2R,9R)-2-[[(2R)-6-[bis[(2R)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate is sourced from PubChem (CID 163553411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).