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

C32H51N5O5 — CID 52949314

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

(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 52949314) has the molecular formula C32H51N5O5 and a molecular weight of 585.79 g/mol. Its IUPAC name is (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 52949314
• Molecular Formula: C32H51N5O5
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.39
• IUPAC Name: (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)35-26(17-22-12-10-9-11-13-22)30(40)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)33-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,39)(H,34,40)(H,35,38)(H,36,42)(H,37,41)/t23-,24-,25+,26+,27+/m1/s1
• InChIKey: JZHJLSGVBODUTC-VKINHPFQSA-N
• XLogP: 2.46
• TPSA: 145.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 52949314) is (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

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

The canonical SMILES for (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O.

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

The InChIKey is JZHJLSGVBODUTC-VKINHPFQSA-N. The full InChI is InChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)35-26(17-22-12-10-9-11-13-22)30(40)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)33-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,39)(H,34,40)(H,35,38)(H,36,42)(H,37,41)/t23-,24-,25+,26+,27+/m1/s1.

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

(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 585.79 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 52949314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).