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

C61H104N10O12 — CID 166626308

About [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 166626308) has the molecular formula C61H104N10O12 and a molecular weight of 1169.56 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
• PubChem CID: 166626308
• Molecular Formula: C61H104N10O12
• Molecular Weight: 1169.56 g/mol
• Exact Mass: 1168.78
• IUPAC Name: [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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)CCCC[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=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
• InChI: InChI=1S/C61H104N10O12/c1-23-39(10)50-53(73)62-40(11)55(75)69(19)47(32-35(2)3)52(72)64-45(34-43-27-29-44(82-22)30-28-43)58(78)66(16)31-25-24-26-46(59(79)67(17)42(13)57(77)71(50)21)68(18)60(80)48(33-36(4)5)70(20)56(76)41(12)63-54(74)51(38(8)9)83-61(81)49(37(6)7)65(14)15/h27-30,35-42,45-51H,23-26,31-34H2,1-22H3,(H,62,73)(H,63,74)(H,64,72)/t39-,40-,41-,42-,45-,46-,47-,48-,49-,50-,51+/m0/s1
• InChIKey: NYIPEDRXXKHYIR-QEYRULEISA-N
• XLogP: 3.82
• TPSA: 247.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 166626308) is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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)CCCC[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate?

The InChIKey is NYIPEDRXXKHYIR-QEYRULEISA-N. The full InChI is InChI=1S/C61H104N10O12/c1-23-39(10)50-53(73)62-40(11)55(75)69(19)47(32-35(2)3)52(72)64-45(34-43-27-29-44(82-22)30-28-43)58(78)66(16)31-25-24-26-46(59(79)67(17)42(13)57(77)71(50)21)68(18)60(80)48(33-36(4)5)70(20)56(76)41(12)63-54(74)51(38(8)9)83-61(81)49(37(6)7)65(14)15/h27-30,35-42,45-51H,23-26,31-34H2,1-22H3,(H,62,73)(H,63,74)(H,64,72)/t39-,40-,41-,42-,45-,46-,47-,48-,49-,50-,51+/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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 1169.56 g/mol, XLogP of 3.82, 20 rotatable bonds, 3 hydrogen bond donors, and 13 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]-3-[(4-methoxyphenyl)methyl]-1,7,9,13,15,16-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 166626308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).