(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

C42H53N5O6 — CID 52943010

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C42H53N5O6/c1-28(2)37-42(52)45-34(24-30-17-9-4-10-18-30)39(49)46-36(27-53-26-32-21-13-6-14-22-32)41(51)44-33(23-29-15-7-3-8-16-29)38(48)43-35(40(50)47-37)25-31-19-11-5-12-20-31/h3,5-8,11-16,19-22,28,30,33-37H,4,9-10,17-18,23-27H2,1-2H3,(H,43,48)(H,44,51)(H,45,52)(H,46,49)(H,47,50)/t33-,34-,35+,36-,37+/m0/s1
InChIKeyXUVCVQYWRIQTNK-OCDDULBKSA-N
MW723.92 g/mol
LogP3.75
Rot. Bonds11

About (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

(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 (PubChem CID 52943010) has the molecular formula C42H53N5O6 and a molecular weight of 723.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52943010
Molecular FormulaC42H53N5O6
Molecular Weight723.92 g/mol
Exact Mass723.40
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C42H53N5O6/c1-28(2)37-42(52)45-34(24-30-17-9-4-10-18-30)39(49)46-36(27-53-26-32-21-13-6-14-22-32)41(51)44-33(23-29-15-7-3-8-16-29)38(48)43-35(40(50)47-37)25-31-19-11-5-12-20-31/h3,5-8,11-16,19-22,28,30,33-37H,4,9-10,17-18,23-27H2,1-2H3,(H,43,48)(H,44,51)(H,45,52)(H,46,49)(H,47,50)/t33-,34-,35+,36-,37+/m0/s1
InChIKeyXUVCVQYWRIQTNK-OCDDULBKSA-N
XLogP3.75
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.92
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (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?
The InChIKey is XUVCVQYWRIQTNK-OCDDULBKSA-N. The full InChI is InChI=1S/C42H53N5O6/c1-28(2)37-42(52)45-34(24-30-17-9-4-10-18-30)39(49)46-36(27-53-26-32-21-13-6-14-22-32)41(51)44-33(23-29-15-7-3-8-16-29)38(48)43-35(40(50)47-37)25-31-19-11-5-12-20-31/h3,5-8,11-16,19-22,28,30,33-37H,4,9-10,17-18,23-27H2,1-2H3,(H,43,48)(H,44,51)(H,45,52)(H,46,49)(H,47,50)/t33-,34-,35+,36-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 723.92 g/mol, XLogP of 3.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52943010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).