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

C32H51N5O5 — CID 11490180

IUPAC(3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)35-26(30(40)33-23)17-22-12-10-9-11-13-22/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,40)(H,34,38)(H,35,39)(H,36,42)(H,37,41)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyGZKGGHUTCBGDES-IRGGMKSGSA-N
MW585.79 g/mol
LogP2.46
Rot. Bonds9

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

(3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 11490180) has the molecular formula C32H51N5O5 and a molecular weight of 585.79 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-benzyl-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(3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID11490180
Molecular FormulaC32H51N5O5
Molecular Weight585.79 g/mol
Exact Mass585.39
IUPAC Name(3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)35-26(30(40)33-23)17-22-12-10-9-11-13-22/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,40)(H,34,38)(H,35,39)(H,36,42)(H,37,41)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyGZKGGHUTCBGDES-IRGGMKSGSA-N
XLogP2.46
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-3-benzyl-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 (3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 11490180) is (3S,6S,9S,12S,15S)-3-benzyl-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 (3S,6S,9S,12S,15S)-3-benzyl-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 (3S,6S,9S,12S,15S)-3-benzyl-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](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3-benzyl-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 GZKGGHUTCBGDES-IRGGMKSGSA-N. The full InChI is InChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)35-26(30(40)33-23)17-22-12-10-9-11-13-22/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,40)(H,34,38)(H,35,39)(H,36,42)(H,37,41)/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3-benzyl-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 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,6S,9S,12S,15S)-3-benzyl-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 11490180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).