2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid

C55H93N9O15 — CID 163067723

About 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid

2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid (PubChem CID 163067723) has the molecular formula C55H93N9O15 and a molecular weight of 1120.40 g/mol. Its IUPAC name is 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid
• PubChem CID: 163067723
• Molecular Formula: C55H93N9O15
• Molecular Weight: 1120.40 g/mol
• Exact Mass: 1119.68
• IUPAC Name: 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid
• SMILES: CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC(=O)O)NC(=O)C(C(C)CC)N(C)C(=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)OC1=O
• InChI: InChI=1S/C55H93N9O15/c1-19-31(10)41-55(78)79-34(13)49(72)64-25-23-22-24-36(64)51(74)61(16)43(30(8)9)46(69)57-40(28(4)5)53(76)59(14)37(27-39(67)68)52(75)63(18)45(33(12)21-3)54(77)62(17)44(32(11)20-2)48(71)56-35(26-38(65)66)50(73)60(15)42(29(6)7)47(70)58-41/h28-37,40-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)
• InChIKey: IZUJJOHFTNOHGI-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 310.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.40
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid?

The IUPAC name of 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid (CID 163067723) is 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid.

What is the SMILES notation for 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid?

The canonical SMILES for 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid is CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC(=O)O)NC(=O)C(C(C)CC)N(C)C(=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)OC1=O.

What is the InChIKey of 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid?

The InChIKey is IZUJJOHFTNOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H93N9O15/c1-19-31(10)41-55(78)79-34(13)49(72)64-25-23-22-24-36(64)51(74)61(16)43(30(8)9)46(69)57-40(28(4)5)53(76)59(14)37(27-39(67)68)52(75)63(18)45(33(12)21-3)54(77)62(17)44(32(11)20-2)48(71)56-35(26-38(65)66)50(73)60(15)42(29(6)7)47(70)58-41/h28-37,40-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68).

What are the key properties of 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid?

2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid has a molecular weight of 1120.40 g/mol, XLogP of 1.96, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,15,18-tri(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid is sourced from PubChem (CID 163067723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).