(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide

C181H306N22O30 — CID 158050707

IUPAC(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)c1ccc(C)c(C)c1)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCN)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C65H105N7O10.C61H105N7O11.C55H96N8O9/c1-15-45(6)60(70(14)65(79)58(43(2)3)68-63(77)59(44(4)5)69(12)13)48(9)41-57(74)71-32-21-26-54(71)49(10)50(11)61(75)67-53(42-51-24-17-16-18-25-51)64(78)72-33-22-27-55(72)62(76)66-31-23-35-81-37-39-82-38-36-80-34-20-19-28-56(73)52-30-29-46(7)47(8)40-52;1-16-43(6)55(66(15)60(75)53(41(2)3)64-58(73)54(42(4)5)65(13)14)44(7)39-51(69)67-31-22-27-49(67)45(8)46(9)56(71)63-48(40-47-25-18-17-19-26-47)59(74)68-32-23-28-50(68)57(72)62-30-24-34-77-36-38-78-37-35-76-33-21-20-29-52(70)79-61(10,11)12;1-13-39(6)50(61(12)55(69)48(37(2)3)59-53(67)49(38(4)5)60(10)11)40(7)35-47(64)62-27-17-23-45(62)41(8)42(9)51(65)58-44(36-43-21-15-14-16-22-43)54(68)63-28-18-24-46(63)52(66)57-26-20-30-71-32-34-72-33-31-70-29-19-25-56/h16-18,24-25,29-30,40,43-45,48-50,53-55,58-60H,15,19-23,26-28,31-39,41-42H2,1-14H3,(H,66,76)(H,67,75)(H,68,77);17-19,25-26,41-46,48-50,53-55H,16,20-24,27-40H2,1-15H3,(H,62,72)(H,63,71)(H,64,73);14-16,21-22,37-42,44-46,48-50H,13,17-20,23-36,56H2,1-12H3,(H,57,66)(H,58,65)(H,59,67)/t45?,48?,49?,50?,53-,54?,55+,58-,59?,60?;43?,44?,45?,46?,48-,49?,50+,53-,54?,55?;39?,40?,41?,42?,44-,45?,46+,48-,49?,50?/m000/s1
InChIKeyFJLGDSLJHQNHLK-LWOBTWBVSA-N
MW3270.56 g/mol
LogP18.98
Rot. Bonds104

About (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide (PubChem CID 158050707) has the molecular formula C181H306N22O30 and a molecular weight of 3270.56 g/mol. Its IUPAC name is (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
PubChem CID158050707
Molecular FormulaC181H306N22O30
Molecular Weight3270.56 g/mol
Exact Mass3268.31
IUPAC Name(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)c1ccc(C)c(C)c1)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCN)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C65H105N7O10.C61H105N7O11.C55H96N8O9/c1-15-45(6)60(70(14)65(79)58(43(2)3)68-63(77)59(44(4)5)69(12)13)48(9)41-57(74)71-32-21-26-54(71)49(10)50(11)61(75)67-53(42-51-24-17-16-18-25-51)64(78)72-33-22-27-55(72)62(76)66-31-23-35-81-37-39-82-38-36-80-34-20-19-28-56(73)52-30-29-46(7)47(8)40-52;1-16-43(6)55(66(15)60(75)53(41(2)3)64-58(73)54(42(4)5)65(13)14)44(7)39-51(69)67-31-22-27-49(67)45(8)46(9)56(71)63-48(40-47-25-18-17-19-26-47)59(74)68-32-23-28-50(68)57(72)62-30-24-34-77-36-38-78-37-35-76-33-21-20-29-52(70)79-61(10,11)12;1-13-39(6)50(61(12)55(69)48(37(2)3)59-53(67)49(38(4)5)60(10)11)40(7)35-47(64)62-27-17-23-45(62)41(8)42(9)51(65)58-44(36-43-21-15-14-16-22-43)54(68)63-28-18-24-46(63)52(66)57-26-20-30-71-32-34-72-33-31-70-29-19-25-56/h16-18,24-25,29-30,40,43-45,48-50,53-55,58-60H,15,19-23,26-28,31-39,41-42H2,1-14H3,(H,66,76)(H,67,75)(H,68,77);17-19,25-26,41-46,48-50,53-55H,16,20-24,27-40H2,1-15H3,(H,62,72)(H,63,71)(H,64,73);14-16,21-22,37-42,44-46,48-50H,13,17-20,23-36,56H2,1-12H3,(H,57,66)(H,58,65)(H,59,67)/t45?,48?,49?,50?,53-,54?,55+,58-,59?,60?;43?,44?,45?,46?,48-,49?,50+,53-,54?,55?;39?,40?,41?,42?,44-,45?,46+,48-,49?,50?/m000/s1
InChIKeyFJLGDSLJHQNHLK-LWOBTWBVSA-N
XLogP18.98
TPSA606.87 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds104
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003270.56
LogP ≤ 518.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide (CID 158050707) is (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide is CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCCC(=O)c1ccc(C)c(C)c1)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.CCC(C)C(C(C)CC(=O)N1CCCC1C(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCCOCCOCCOCCCN)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The InChIKey is FJLGDSLJHQNHLK-LWOBTWBVSA-N. The full InChI is InChI=1S/C65H105N7O10.C61H105N7O11.C55H96N8O9/c1-15-45(6)60(70(14)65(79)58(43(2)3)68-63(77)59(44(4)5)69(12)13)48(9)41-57(74)71-32-21-26-54(71)49(10)50(11)61(75)67-53(42-51-24-17-16-18-25-51)64(78)72-33-22-27-55(72)62(76)66-31-23-35-81-37-39-82-38-36-80-34-20-19-28-56(73)52-30-29-46(7)47(8)40-52;1-16-43(6)55(66(15)60(75)53(41(2)3)64-58(73)54(42(4)5)65(13)14)44(7)39-51(69)67-31-22-27-49(67)45(8)46(9)56(71)63-48(40-47-25-18-17-19-26-47)59(74)68-32-23-28-50(68)57(72)62-30-24-34-77-36-38-78-37-35-76-33-21-20-29-52(70)79-61(10,11)12;1-13-39(6)50(61(12)55(69)48(37(2)3)59-53(67)49(38(4)5)60(10)11)40(7)35-47(64)62-27-17-23-45(62)41(8)42(9)51(65)58-44(36-43-21-15-14-16-22-43)54(68)63-28-18-24-46(63)52(66)57-26-20-30-71-32-34-72-33-31-70-29-19-25-56/h16-18,24-25,29-30,40,43-45,48-50,53-55,58-60H,15,19-23,26-28,31-39,41-42H2,1-14H3,(H,66,76)(H,67,75)(H,68,77);17-19,25-26,41-46,48-50,53-55H,16,20-24,27-40H2,1-15H3,(H,62,72)(H,63,71)(H,64,73);14-16,21-22,37-42,44-46,48-50H,13,17-20,23-36,56H2,1-12H3,(H,57,66)(H,58,65)(H,59,67)/t45?,48?,49?,50?,53-,54?,55+,58-,59?,60?;43?,44?,45?,46?,48-,49?,50+,53-,54?,55?;39?,40?,41?,42?,44-,45?,46+,48-,49?,50?/m000/s1.
What are the key properties of (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide has a molecular weight of 3270.56 g/mol, XLogP of 18.98, 104 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;tert-butyl 5-[2-[2-[3-[[(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propoxy]ethoxy]ethoxy]pentanoate;(2R)-1-[(2S)-2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoyl]-N-[3-[2-[2-[5-(3,4-dimethylphenyl)-5-oxopentoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).