2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

C58H93N9O14 — CID 163052571

About 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (PubChem CID 163052571) has the molecular formula C58H93N9O14 and a molecular weight of 1140.43 g/mol. Its IUPAC name is 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• PubChem CID: 163052571
• Molecular Formula: C58H93N9O14
• Molecular Weight: 1140.43 g/mol
• Exact Mass: 1139.68
• IUPAC Name: 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• SMILES: CCC(C)C1NC(=O)C(C(C)CC)N(C)C(=O)C(CC(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccc(OC)cc2)NC(=O)C(C(C)C)N(C)C(=O)CNC1=O
• InChI: InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)
• InChIKey: ONVRPXLSGWVKAY-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 290.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.43
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The IUPAC name of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (CID 163052571) is 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

What is the SMILES notation for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The canonical SMILES for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is CCC(C)C1NC(=O)C(C(C)CC)N(C)C(=O)C(CC(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccc(OC)cc2)NC(=O)C(C(C)C)N(C)C(=O)CNC1=O.

What is the InChIKey of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The InChIKey is ONVRPXLSGWVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70).

What are the key properties of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid has a molecular weight of 1140.43 g/mol, XLogP of 2.61, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is sourced from PubChem (CID 163052571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).