[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate

C68H108N10O13 — CID 166633850

IUPAC[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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](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/C68H108N10O13/c1-25-42(10)55-59(80)69-43(11)60(81)75(21)52(35-38(2)3)58(79)70-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(20)46(14)67(88)90-47(15)56(65(86)72(18)45(13)62(83)77(55)23)78(24)64(85)53(36-39(4)5)76(22)61(82)44(12)73(19)66(87)57(41(8)9)91-68(89)54(40(6)7)71(16)17/h26-34,38-47,51-57H,25,35-37H2,1-24H3,(H,69,80)(H,70,79)/t42-,43-,44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKeyCEEQSXIWKDMIHP-QFCGKRQJSA-N
MW1273.67 g/mol
LogP4.97
Rot. Bonds20

About [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 166633850) has the molecular formula C68H108N10O13 and a molecular weight of 1273.67 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]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
PubChem CID166633850
Molecular FormulaC68H108N10O13
Molecular Weight1273.67 g/mol
Exact Mass1272.81
IUPAC Name[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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](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/C68H108N10O13/c1-25-42(10)55-59(80)69-43(11)60(81)75(21)52(35-38(2)3)58(79)70-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(20)46(14)67(88)90-47(15)56(65(86)72(18)45(13)62(83)77(55)23)78(24)64(85)53(36-39(4)5)76(22)61(82)44(12)73(19)66(87)57(41(8)9)91-68(89)54(40(6)7)71(16)17/h26-34,38-47,51-57H,25,35-37H2,1-24H3,(H,69,80)(H,70,79)/t42-,43-,44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKeyCEEQSXIWKDMIHP-QFCGKRQJSA-N
XLogP4.97
TPSA256.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 166633850) is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-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](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-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is CEEQSXIWKDMIHP-QFCGKRQJSA-N. The full InChI is InChI=1S/C68H108N10O13/c1-25-42(10)55-59(80)69-43(11)60(81)75(21)52(35-38(2)3)58(79)70-51(37-48-31-33-50(34-32-48)49-29-27-26-28-30-49)63(84)74(20)46(14)67(88)90-47(15)56(65(86)72(18)45(13)62(83)77(55)23)78(24)64(85)53(36-39(4)5)76(22)61(82)44(12)73(19)66(87)57(41(8)9)91-68(89)54(40(6)7)71(16)17/h26-34,38-47,51-57H,25,35-37H2,1-24H3,(H,69,80)(H,70,79)/t42-,43-,44-,45-,46+,47+,51-,52-,53-,54-,55-,56-,57+/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]-3,4,10,12,16,18,19,22-octamethyl-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]-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]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 1273.67 g/mol, XLogP of 4.97, 20 rotatable bonds, 2 hydrogen bond donors, and 14 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]-3,4,10,12,16,18,19,22-octamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 166633850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).