(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C56H58N6O6 — CID 10855003

IUPAC(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C56H58N6O6/c1-61-49(37-43-29-17-7-18-30-43)53(65)57-45(33-39-21-9-3-10-22-39)52(64)60-48(36-42-27-15-6-16-28-42)56(68)62(2)50(38-44-31-19-8-20-32-44)54(66)58-46(34-40-23-11-4-12-24-40)51(63)59-47(55(61)67)35-41-25-13-5-14-26-41/h3-32,45-50H,33-38H2,1-2H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t45-,46-,47-,48-,49+,50+/m0/s1
InChIKeyHTLNPHMLXYSUHB-NDKHYYEUSA-N
MW911.12 g/mol
LogP5.05
Rot. Bonds12

About (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 10855003) has the molecular formula C56H58N6O6 and a molecular weight of 911.12 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID10855003
Molecular FormulaC56H58N6O6
Molecular Weight911.12 g/mol
Exact Mass910.44
IUPAC Name(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C56H58N6O6/c1-61-49(37-43-29-17-7-18-30-43)53(65)57-45(33-39-21-9-3-10-22-39)52(64)60-48(36-42-27-15-6-16-28-42)56(68)62(2)50(38-44-31-19-8-20-32-44)54(66)58-46(34-40-23-11-4-12-24-40)51(63)59-47(55(61)67)35-41-25-13-5-14-26-41/h3-32,45-50H,33-38H2,1-2H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t45-,46-,47-,48-,49+,50+/m0/s1
InChIKeyHTLNPHMLXYSUHB-NDKHYYEUSA-N
XLogP5.05
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 56837417
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(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
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
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(3R,6R,9R,12R,15R)-3-benzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 10855003) is (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is HTLNPHMLXYSUHB-NDKHYYEUSA-N. The full InChI is InChI=1S/C56H58N6O6/c1-61-49(37-43-29-17-7-18-30-43)53(65)57-45(33-39-21-9-3-10-22-39)52(64)60-48(36-42-27-15-6-16-28-42)56(68)62(2)50(38-44-31-19-8-20-32-44)54(66)58-46(34-40-23-11-4-12-24-40)51(63)59-47(55(61)67)35-41-25-13-5-14-26-41/h3-32,45-50H,33-38H2,1-2H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t45-,46-,47-,48-,49+,50+/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 911.12 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 10855003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).