[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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

C60H102N10O12 — CID 166630564

About [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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 166630564) has the molecular formula C60H102N10O12 and a molecular weight of 1155.53 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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: 166630564
• Molecular Formula: C60H102N10O12
• Molecular Weight: 1155.53 g/mol
• Exact Mass: 1154.77
• IUPAC Name: [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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
• 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)NCCC[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
• InChI: InChI=1S/C60H102N10O12/c1-23-38(10)49-53(73)62-39(11)54(74)68(19)46(31-34(2)3)52(72)63-44(33-42-26-28-43(81-22)29-27-42)51(71)61-30-24-25-45(57(77)65(16)41(13)56(76)70(49)21)67(18)58(78)47(32-35(4)5)69(20)55(75)40(12)66(17)59(79)50(37(8)9)82-60(80)48(36(6)7)64(14)15/h26-29,34-41,44-50H,23-25,30-33H2,1-22H3,(H,61,71)(H,62,73)(H,63,72)/t38-,39-,40-,41-,44-,45+,46-,47-,48-,49-,50+/m0/s1
• InChIKey: XZXBQXVJRNSLAT-CXWUAHAVSA-N
• XLogP: 3.43
• TPSA: 247.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.53
LogP ≤ 5	3.43
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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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 166630564) is [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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(OC)cc2)C(=O)NCCC[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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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 XZXBQXVJRNSLAT-CXWUAHAVSA-N. The full InChI is InChI=1S/C60H102N10O12/c1-23-38(10)49-53(73)62-39(11)54(74)68(19)46(31-34(2)3)52(72)63-44(33-42-26-28-43(81-22)29-27-42)51(71)61-30-24-25-45(57(77)65(16)41(13)56(76)70(49)21)67(18)58(78)47(32-35(4)5)69(20)55(75)40(12)66(17)59(79)50(37(8)9)82-60(80)48(36(6)7)64(14)15/h26-29,34-41,44-50H,23-25,30-33H2,1-22H3,(H,61,71)(H,62,73)(H,63,72)/t38-,39-,40-,41-,44-,45+,46-,47-,48-,49-,50+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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 1155.53 g/mol, XLogP of 3.43, 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,18R)-12-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-7,9,13,15,16-pentamethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-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 166630564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).