3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid

C41H44N4O9 — CID 118856020

About 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid

3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid (PubChem CID 118856020) has the molecular formula C41H44N4O9 and a molecular weight of 736.82 g/mol. Its IUPAC name is 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid
• PubChem CID: 118856020
• Molecular Formula: C41H44N4O9
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.31
• IUPAC Name: 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid
• SMILES: COC(=O)C1=CC=C2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2(C)C1C(=O)OC)c(C(C)OC)c6C)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C
• InChI: InChI=1S/C41H44N4O9/c1-19-23(10-13-35(46)47)30-17-31-24(11-14-36(48)49)20(2)28(43-31)16-32-26-12-9-25(39(50)53-7)38(40(51)54-8)41(26,5)34(45-32)18-33-37(22(4)52-6)21(3)29(44-33)15-27(19)42-30/h9,12,15-18,22,38,43-44H,10-11,13-14H2,1-8H3,(H,46,47)(H,48,49)/b27-15-,28-16-,29-15-,30-17-,31-17-,32-16-,33-18-,34-18-
• InChIKey: DLXFUANOURMYAN-AFQKMJARSA-N
• XLogP: 6.70
• TPSA: 193.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid?

The IUPAC name of 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid (CID 118856020) is 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid.

What is the SMILES notation for 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid?

The canonical SMILES for 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid is COC(=O)C1=CC=C2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2(C)C1C(=O)OC)c(C(C)OC)c6C)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C.

What is the InChIKey of 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid?

The InChIKey is DLXFUANOURMYAN-AFQKMJARSA-N. The full InChI is InChI=1S/C41H44N4O9/c1-19-23(10-13-35(46)47)30-17-31-24(11-14-36(48)49)20(2)28(43-31)16-32-26-12-9-25(39(50)53-7)38(40(51)54-8)41(26,5)34(45-32)18-33-37(22(4)52-6)21(3)29(44-33)15-27(19)42-30/h9,12,15-18,22,38,43-44H,10-11,13-14H2,1-8H3,(H,46,47)(H,48,49)/b27-15-,28-16-,29-15-,30-17-,31-17-,32-16-,33-18-,34-18-.

What are the key properties of 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid?

3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid has a molecular weight of 736.82 g/mol, XLogP of 6.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(2-carboxyethyl)-20,21-bis(methoxycarbonyl)-15-(1-methoxyethyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-yl]propanoic acid is sourced from PubChem (CID 118856020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).