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

C36H51N5O6 — CID 45482602

IUPAC(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-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](COCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C36H51N5O6/c1-22(2)17-27-32(42)38-29(19-25-13-9-7-10-14-25)33(43)40-30(21-47-20-26-15-11-8-12-16-26)35(45)37-28(18-23(3)4)34(44)41-31(24(5)6)36(46)39-27/h7-16,22-24,27-31H,17-21H2,1-6H3,(H,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/t27-,28+,29-,30+,31-/m1/s1
InChIKeyTVYCLFFKPNBSLP-SBKPECCZSA-N
MW649.83 g/mol
LogP2.63
Rot. Bonds11

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

(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 45482602) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID45482602
Molecular FormulaC36H51N5O6
Molecular Weight649.83 g/mol
Exact Mass649.38
IUPAC Name(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-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](COCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C36H51N5O6/c1-22(2)17-27-32(42)38-29(19-25-13-9-7-10-14-25)33(43)40-30(21-47-20-26-15-11-8-12-16-26)35(45)37-28(18-23(3)4)34(44)41-31(24(5)6)36(46)39-27/h7-16,22-24,27-31H,17-21H2,1-6H3,(H,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/t27-,28+,29-,30+,31-/m1/s1
InChIKeyTVYCLFFKPNBSLP-SBKPECCZSA-N
XLogP2.63
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 131931267
(3R,6S,9S,12S,15R)-3,6-dibenzyl-12-(cyclohexylmethyl)-9-(phenylmethoxymethyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52943010
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 155546296
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24778040
(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
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 45482602) is (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-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](COCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is TVYCLFFKPNBSLP-SBKPECCZSA-N. The full InChI is InChI=1S/C36H51N5O6/c1-22(2)17-27-32(42)38-29(19-25-13-9-7-10-14-25)33(43)40-30(21-47-20-26-15-11-8-12-16-26)35(45)37-28(18-23(3)4)34(44)41-31(24(5)6)36(46)39-27/h7-16,22-24,27-31H,17-21H2,1-6H3,(H,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/t27-,28+,29-,30+,31-/m1/s1.
What are the key properties of (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 649.83 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 45482602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).