[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate

C67H108N10O11 — CID 166636485

IUPAC[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)CCCC[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C67H108N10O11/c1-23-44(10)56-59(79)68-45(11)60(80)75(20)53(37-40(2)3)58(78)69-51(39-48-32-34-50(35-33-48)49-29-25-24-26-30-49)63(83)71(16)36-28-27-31-52(64(84)72(17)47(13)62(82)77(56)22)74(19)65(85)54(38-41(4)5)76(21)61(81)46(12)73(18)66(86)57(43(8)9)88-67(87)55(42(6)7)70(14)15/h24-26,29-30,32-35,40-47,51-57H,23,27-28,31,36-39H2,1-22H3,(H,68,79)(H,69,78)/t44-,45-,46-,47-,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKeyVTDPXTBCFAJGBI-RPKRYGNKSA-N
MW1229.66 g/mol
LogP5.82
Rot. Bonds20

About [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate

[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 166636485) has the molecular formula C67H108N10O11 and a molecular weight of 1229.66 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
PubChem CID166636485
Molecular FormulaC67H108N10O11
Molecular Weight1229.66 g/mol
Exact Mass1228.82
IUPAC Name[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)CCCC[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C67H108N10O11/c1-23-44(10)56-59(79)68-45(11)60(80)75(20)53(37-40(2)3)58(78)69-51(39-48-32-34-50(35-33-48)49-29-25-24-26-30-49)63(83)71(16)36-28-27-31-52(64(84)72(17)47(13)62(82)77(56)22)74(19)65(85)54(38-41(4)5)76(21)61(81)46(12)73(18)66(86)57(43(8)9)88-67(87)55(42(6)7)70(14)15/h24-26,29-30,32-35,40-47,51-57H,23,27-28,31,36-39H2,1-22H3,(H,68,79)(H,69,78)/t44-,45-,46-,47-,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKeyVTDPXTBCFAJGBI-RPKRYGNKSA-N
XLogP5.82
TPSA229.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
The IUPAC name of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 166636485) is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate is CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)CCCC[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C.
What is the InChIKey of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is VTDPXTBCFAJGBI-RPKRYGNKSA-N. The full InChI is InChI=1S/C67H108N10O11/c1-23-44(10)56-59(79)68-45(11)60(80)75(20)53(37-40(2)3)58(78)69-51(39-48-32-34-50(35-33-48)49-29-25-24-26-30-49)63(83)71(16)36-28-27-31-52(64(84)72(17)47(13)62(82)77(56)22)74(19)65(85)54(38-41(4)5)76(21)61(81)46(12)73(18)66(86)57(43(8)9)88-67(87)55(42(6)7)70(14)15/h24-26,29-30,32-35,40-47,51-57H,23,27-28,31,36-39H2,1-22H3,(H,68,79)(H,69,78)/t44-,45-,46-,47-,51-,52-,53-,54-,55-,56-,57+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 1229.66 g/mol, XLogP of 5.82, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 166636485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).