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

C32H50BrN5O5 — CID 25015960

About (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)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 25015960) has the molecular formula C32H50BrN5O5 and a molecular weight of 664.69 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)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: 25015960
• Molecular Formula: C32H50BrN5O5
• Molecular Weight: 664.69 g/mol
• Exact Mass: 663.30
• IUPAC Name: (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-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](CC(C)C)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C32H50BrN5O5/c1-17(2)13-23-28(39)35-25(15-19(5)6)31(42)38-27(20(7)8)32(43)37-24(14-18(3)4)29(40)36-26(30(41)34-23)16-21-9-11-22(33)12-10-21/h9-12,17-20,23-27H,13-16H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)(H,37,43)(H,38,42)/t23-,24-,25-,26+,27-/m0/s1
• InChIKey: QHMOOOITCZIHPY-JUCVYKANSA-N
• XLogP: 3.22
• TPSA: 145.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 25015960) is (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-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](CC(C)C)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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 QHMOOOITCZIHPY-JUCVYKANSA-N. The full InChI is InChI=1S/C32H50BrN5O5/c1-17(2)13-23-28(39)35-25(15-19(5)6)31(42)38-27(20(7)8)32(43)37-24(14-18(3)4)29(40)36-26(30(41)34-23)16-21-9-11-22(33)12-10-21/h9-12,17-20,23-27H,13-16H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)(H,37,43)(H,38,42)/t23-,24-,25-,26+,27-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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,9S,12S,15S)-3-[(4-bromophenyl)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 664.69 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S)-3-[(4-bromophenyl)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 25015960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).