(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone

C31H48N8O8 — CID 176574713

About (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone

(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone (PubChem CID 176574713) has the molecular formula C31H48N8O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone.

Molecular Properties

• Compound Name: (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
• PubChem CID: 176574713
• Molecular Formula: C31H48N8O8
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.36
• IUPAC Name: (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CONC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C31H48N8O8/c1-18(2)14-23-29(44)33-16-25(40)36-24(15-21-10-6-5-7-11-21)31(46)35-20(4)28(43)39-47-17-26(41)34-19(3)27(42)37-22(30(45)38-23)12-8-9-13-32/h5-7,10-11,18-20,22-24H,8-9,12-17,32H2,1-4H3,(H,33,44)(H,34,41)(H,35,46)(H,36,40)(H,37,42)(H,38,45)(H,39,43)/t19-,20-,22-,23-,24-/m0/s1
• InChIKey: AFVDAQRZGBNQOQ-HPGPFUFHSA-N
• XLogP: -1.95
• TPSA: 238.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	8
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 (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone?

The IUPAC name of (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone (CID 176574713) is (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone.

What is the SMILES notation for (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone?

The canonical SMILES for (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CONC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone?

The InChIKey is AFVDAQRZGBNQOQ-HPGPFUFHSA-N. The full InChI is InChI=1S/C31H48N8O8/c1-18(2)14-23-29(44)33-16-25(40)36-24(15-21-10-6-5-7-11-21)31(46)35-20(4)28(43)39-47-17-26(41)34-19(3)27(42)37-22(30(45)38-23)12-8-9-13-32/h5-7,10-11,18-20,22-24H,8-9,12-17,32H2,1-4H3,(H,33,44)(H,34,41)(H,35,46)(H,36,40)(H,37,42)(H,38,45)(H,39,43)/t19-,20-,22-,23-,24-/m0/s1.

What are the key properties of (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone?

(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone has a molecular weight of 660.77 g/mol, XLogP of -1.95, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone is sourced from PubChem (CID 176574713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).