(3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C33H54N6O5 — CID 139588730

About (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 139588730) has the molecular formula C33H54N6O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 139588730
• Molecular Formula: C33H54N6O5
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.42
• IUPAC Name: (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CNc1ccc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC2=O)cc1
• InChI: InChI=1S/C33H54N6O5/c1-18(2)14-24-29(40)36-26(16-20(5)6)32(43)39-28(21(7)8)33(44)38-25(15-19(3)4)30(41)37-27(31(42)35-24)17-22-10-12-23(34-9)13-11-22/h10-13,18-21,24-28,34H,14-17H2,1-9H3,(H,35,42)(H,36,40)(H,37,41)(H,38,44)(H,39,43)/t24-,25+,26+,27-,28-/m1/s1
• InChIKey: QOXCSZFIOJVDFX-QBROEMLDSA-N
• XLogP: 2.50
• TPSA: 157.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 139588730) is (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CNc1ccc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC2=O)cc1.

What is the InChIKey of (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is QOXCSZFIOJVDFX-QBROEMLDSA-N. The full InChI is InChI=1S/C33H54N6O5/c1-18(2)14-24-29(40)36-26(16-20(5)6)32(43)39-28(21(7)8)33(44)38-25(15-19(3)4)30(41)37-27(31(42)35-24)17-22-10-12-23(34-9)13-11-22/h10-13,18-21,24-28,34H,14-17H2,1-9H3,(H,35,42)(H,36,40)(H,37,41)(H,38,44)(H,39,43)/t24-,25+,26+,27-,28-/m1/s1.

What are the key properties of (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

(3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 614.83 g/mol, XLogP of 2.50, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 139588730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).