(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C47H79N9O8 — CID 134758720

About (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 134758720) has the molecular formula C47H79N9O8 and a molecular weight of 898.20 g/mol. Its IUPAC name is (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 134758720
• Molecular Formula: C47H79N9O8
• Molecular Weight: 898.20 g/mol
• Exact Mass: 897.61
• IUPAC Name: (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCCCN)NC1=O
• InChI: InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)53-36(27(6)7)44(61)56-39(30(10)14-3)46(63)50-33(22-18-19-23-48)41(58)54-38(29(9)13-2)47(64)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,64)(H,53,57)(H,54,58)(H,55,60)(H,56,61)/t28-,29-,30+,31+,33+,34+,35+,36-,37-,38+,39+/m0/s1
• InChIKey: POJKUXRIPCIWMZ-ILKVNBHDSA-N
• XLogP: 2.11
• TPSA: 258.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.20
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 134758720) is (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCCCN)NC1=O.

What is the InChIKey of (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is POJKUXRIPCIWMZ-ILKVNBHDSA-N. The full InChI is InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)53-36(27(6)7)44(61)56-39(30(10)14-3)46(63)50-33(22-18-19-23-48)41(58)54-38(29(9)13-2)47(64)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,64)(H,53,57)(H,54,58)(H,55,60)(H,56,61)/t28-,29-,30+,31+,33+,34+,35+,36-,37-,38+,39+/m0/s1.

What are the key properties of (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 898.20 g/mol, XLogP of 2.11, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 134758720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).