3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid

C55H67N11O12 — CID 172877913

About 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid

3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid (PubChem CID 172877913) has the molecular formula C55H67N11O12 and a molecular weight of 1074.21 g/mol. Its IUPAC name is 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
• PubChem CID: 172877913
• Molecular Formula: C55H67N11O12
• Molecular Weight: 1074.21 g/mol
• Exact Mass: 1073.50
• IUPAC Name: 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C55H67N11O12/c56-26-14-13-23-39-52(75)65-41(27-35-15-5-1-6-16-35)50(73)59-31-45(67)58-34-48(70)62-44(30-38-21-11-4-12-22-38)55(78)64-40(24-25-49(71)72)53(76)66-42(28-36-17-7-2-8-18-36)51(74)60-32-46(68)57-33-47(69)61-43(54(77)63-39)29-37-19-9-3-10-20-37/h1-12,15-22,39-44H,13-14,23-34,56H2,(H,57,68)(H,58,67)(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,71,72)/t39-,40+,41-,42+,43-,44+/m0/s1
• InChIKey: LODQSBQTNAOABP-ZXBIWXJYSA-N
• XLogP: -1.66
• TPSA: 354.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.21
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The IUPAC name of 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid (CID 172877913) is 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The canonical SMILES for 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid is NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The InChIKey is LODQSBQTNAOABP-ZXBIWXJYSA-N. The full InChI is InChI=1S/C55H67N11O12/c56-26-14-13-23-39-52(75)65-41(27-35-15-5-1-6-16-35)50(73)59-31-45(67)58-34-48(70)62-44(30-38-21-11-4-12-22-38)55(78)64-40(24-25-49(71)72)53(76)66-42(28-36-17-7-2-8-18-36)51(74)60-32-46(68)57-33-47(69)61-43(54(77)63-39)29-37-19-9-3-10-20-37/h1-12,15-22,39-44H,13-14,23-34,56H2,(H,57,68)(H,58,67)(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,71,72)/t39-,40+,41-,42+,43-,44+/m0/s1.

What are the key properties of 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid has a molecular weight of 1074.21 g/mol, XLogP of -1.66, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid is sourced from PubChem (CID 172877913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).