[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate

C70H112N10O15 — CID 166636122

IUPAC[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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)[C@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)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](COC)C(=O)N1C
InChIInChI=1S/C70H112N10O15/c1-25-44(10)57-61(82)71-45(11)62(83)75(17)52(35-40(2)3)60(81)72-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(16)46(12)69(90)94-47(13)58(67(88)77(19)55(39-93-24)66(87)79(57)21)80(22)64(85)53(36-41(4)5)76(18)65(86)54(38-92-23)78(20)68(89)59(43(8)9)95-70(91)56(42(6)7)73(14)15/h26-34,40-47,51-59H,25,35-39H2,1-24H3,(H,71,82)(H,72,81)/t44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57-,58-,59+/m0/s1
InChIKeyCWBYWEJTDGJXFZ-YOOPAJMDSA-N
MW1333.72 g/mol
LogP4.22
Rot. Bonds24

About [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate

[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 166636122) has the molecular formula C70H112N10O15 and a molecular weight of 1333.72 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
PubChem CID166636122
Molecular FormulaC70H112N10O15
Molecular Weight1333.72 g/mol
Exact Mass1332.83
IUPAC Name[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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)[C@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)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](COC)C(=O)N1C
InChIInChI=1S/C70H112N10O15/c1-25-44(10)57-61(82)71-45(11)62(83)75(17)52(35-40(2)3)60(81)72-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(16)46(12)69(90)94-47(13)58(67(88)77(19)55(39-93-24)66(87)79(57)21)80(22)64(85)53(36-41(4)5)76(18)65(86)54(38-92-23)78(20)68(89)59(43(8)9)95-70(91)56(42(6)7)73(14)15/h26-34,40-47,51-59H,25,35-39H2,1-24H3,(H,71,82)(H,72,81)/t44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57-,58-,59+/m0/s1
InChIKeyCWBYWEJTDGJXFZ-YOOPAJMDSA-N
XLogP4.22
TPSA274.67 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.72
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 166636122) is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-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)[C@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)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](COC)C(=O)N1C.
What is the InChIKey of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is CWBYWEJTDGJXFZ-YOOPAJMDSA-N. The full InChI is InChI=1S/C70H112N10O15/c1-25-44(10)57-61(82)71-45(11)62(83)75(17)52(35-40(2)3)60(81)72-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(16)46(12)69(90)94-47(13)58(67(88)77(19)55(39-93-24)66(87)79(57)21)80(22)64(85)53(36-41(4)5)76(18)65(86)54(38-92-23)78(20)68(89)59(43(8)9)95-70(91)56(42(6)7)73(14)15/h26-34,40-47,51-59H,25,35-39H2,1-24H3,(H,71,82)(H,72,81)/t44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57-,58-,59+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 1333.72 g/mol, XLogP of 4.22, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-[(4-phenylphenyl)methyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 166636122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).