[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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

C65H110N10O16 — CID 118720184

About [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 118720184) has the molecular formula C65H110N10O16 and a molecular weight of 1287.65 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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: 118720184
• Molecular Formula: C65H110N10O16
• Molecular Weight: 1287.65 g/mol
• Exact Mass: 1286.81
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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
• SMILES: 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(OC)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
• InChI: InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42+,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: LVHKHLZPRPTQJG-OKFZLHBCSA-N
• XLogP: 2.57
• TPSA: 283.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 118720184) is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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(OC)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 [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 LVHKHLZPRPTQJG-OKFZLHBCSA-N. The full InChI is InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42+,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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?

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 1287.65 g/mol, XLogP of 2.57, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 118720184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).