3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide

C62H110N16O11 — CID 23652653

About 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide

3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide (PubChem CID 23652653) has the molecular formula C62H110N16O11 and a molecular weight of 1255.66 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
• PubChem CID: 23652653
• Molecular Formula: C62H110N16O11
• Molecular Weight: 1255.66 g/mol
• Exact Mass: 1254.85
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C62H110N16O11/c1-38(2)34-48-59(86)73-46(26-14-19-33-67)57(84)78-51(37-41-20-8-7-9-21-41)62(89)77-50(36-40(5)6)61(88)72-43(23-11-16-30-64)53(80)69-42(22-10-15-29-63)55(82)74-47(27-28-52(68)79)58(85)76-49(35-39(3)4)60(87)71-44(24-12-17-31-65)54(81)70-45(56(83)75-48)25-13-18-32-66/h7-9,20-21,38-40,42-51H,10-19,22-37,63-67H2,1-6H3,(H2,68,79)(H,69,80)(H,70,81)(H,71,87)(H,72,88)(H,73,86)(H,74,82)(H,75,83)(H,76,85)(H,77,89)(H,78,84)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: IBIUAGFPPAOQNS-RJEWGMQKSA-N
• XLogP: -0.86
• TPSA: 464.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.66
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide?

The IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide (CID 23652653) is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide.

What is the SMILES notation for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide?

The canonical SMILES for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide is CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide?

The InChIKey is IBIUAGFPPAOQNS-RJEWGMQKSA-N. The full InChI is InChI=1S/C62H110N16O11/c1-38(2)34-48-59(86)73-46(26-14-19-33-67)57(84)78-51(37-41-20-8-7-9-21-41)62(89)77-50(36-40(5)6)61(88)72-43(23-11-16-30-64)53(80)69-42(22-10-15-29-63)55(82)74-47(27-28-52(68)79)58(85)76-49(35-39(3)4)60(87)71-44(24-12-17-31-65)54(81)70-45(56(83)75-48)25-13-18-32-66/h7-9,20-21,38-40,42-51H,10-19,22-37,63-67H2,1-6H3,(H2,68,79)(H,69,80)(H,70,81)(H,71,87)(H,72,88)(H,73,86)(H,74,82)(H,75,83)(H,76,85)(H,77,89)(H,78,84)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide?

3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide has a molecular weight of 1255.66 g/mol, XLogP of -0.86, 31 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide is sourced from PubChem (CID 23652653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).