(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C31H43N5O4 — CID 135096211

IUPAC(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(Cc2ccccc2)CCCNC1=O
InChIInChI=1S/C31H43N5O4/c1-22(2)28-31(40)32-17-11-19-36(21-25-14-8-5-9-15-25)18-10-16-27(37)34-26(20-24-12-6-4-7-13-24)30(39)33-23(3)29(38)35-28/h4-9,12-15,22-23,26,28H,10-11,16-21H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t23-,26+,28-/m1/s1
InChIKeyKCSIMINJYFYNKS-RXWNPYQGSA-N
MW549.72 g/mol
LogP2.16
Rot. Bonds5

About (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135096211) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

Compound Name(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
PubChem CID135096211
Molecular FormulaC31H43N5O4
Molecular Weight549.72 g/mol
Exact Mass549.33
IUPAC Name(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(Cc2ccccc2)CCCNC1=O
InChIInChI=1S/C31H43N5O4/c1-22(2)28-31(40)32-17-11-19-36(21-25-14-8-5-9-15-25)18-10-16-27(37)34-26(20-24-12-6-4-7-13-24)30(39)33-23(3)29(38)35-28/h4-9,12-15,22-23,26,28H,10-11,16-21H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t23-,26+,28-/m1/s1
InChIKeyKCSIMINJYFYNKS-RXWNPYQGSA-N
XLogP2.16
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone with MolForge

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Related Compounds

(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
CID 135091534
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135117823
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
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3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile
CID 137335798
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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(14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
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(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The IUPAC name of (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135096211) is (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.
What is the SMILES notation for (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The canonical SMILES for (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(Cc2ccccc2)CCCNC1=O.
What is the InChIKey of (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The InChIKey is KCSIMINJYFYNKS-RXWNPYQGSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-22(2)28-31(40)32-17-11-19-36(21-25-14-8-5-9-15-25)18-10-16-27(37)34-26(20-24-12-6-4-7-13-24)30(39)33-23(3)29(38)35-28/h4-9,12-15,22-23,26,28H,10-11,16-21H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t23-,26+,28-/m1/s1.
What are the key properties of (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 549.72 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135096211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).