(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C35H40N6O6 — CID 131920021

IUPAC(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCCc2cccnc2)NC1=O
InChIInChI=1S/C35H40N6O6/c1-23-32(43)40-28(33(44)37-17-15-26-9-5-16-36-21-26)19-25-11-13-27(14-12-25)47-22-31(42)39-29(20-24-7-3-2-4-8-24)35(46)41-18-6-10-30(41)34(45)38-23/h2-5,7-9,11-14,16,21,23,28-30H,6,10,15,17-20,22H2,1H3,(H,37,44)(H,38,45)(H,39,42)(H,40,43)/t23-,28-,29+,30+/m0/s1
InChIKeyTYUDJSQGKVAVMU-IUFAUYNMSA-N
MW640.74 g/mol
LogP1.08
Rot. Bonds6

About (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131920021) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

Compound Name(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
PubChem CID131920021
Molecular FormulaC35H40N6O6
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Name(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCCc2cccnc2)NC1=O
InChIInChI=1S/C35H40N6O6/c1-23-32(43)40-28(33(44)37-17-15-26-9-5-16-36-21-26)19-25-11-13-27(14-12-25)47-22-31(42)39-29(20-24-7-3-2-4-8-24)35(46)41-18-6-10-30(41)34(45)38-23/h2-5,7-9,11-14,16,21,23,28-30H,6,10,15,17-20,22H2,1H3,(H,37,44)(H,38,45)(H,39,42)(H,40,43)/t23-,28-,29+,30+/m0/s1
InChIKeyTYUDJSQGKVAVMU-IUFAUYNMSA-N
XLogP1.08
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide with MolForge

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Related Compounds

(6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131932545
(6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131899921
(6R,12R,15S,18R)-6-benzyl-15-methyl-18-(6-oxo-2,5,7-triazaspiro[3.4]octane-2-carbonyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
CID 131908151
(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131898437
(6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131902564
(6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131919438
(6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131946505
(6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
CID 131910963
(6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131905091
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131904379
3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 71141336

Frequently Asked Questions

What is the IUPAC name of (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?
The IUPAC name of (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131920021) is (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.
What is the SMILES notation for (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?
The canonical SMILES for (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCCc2cccnc2)NC1=O.
What is the InChIKey of (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?
The InChIKey is TYUDJSQGKVAVMU-IUFAUYNMSA-N. The full InChI is InChI=1S/C35H40N6O6/c1-23-32(43)40-28(33(44)37-17-15-26-9-5-16-36-21-26)19-25-11-13-27(14-12-25)47-22-31(42)39-29(20-24-7-3-2-4-8-24)35(46)41-18-6-10-30(41)34(45)38-23/h2-5,7-9,11-14,16,21,23,28-30H,6,10,15,17-20,22H2,1H3,(H,37,44)(H,38,45)(H,39,42)(H,40,43)/t23-,28-,29+,30+/m0/s1.
What are the key properties of (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?
(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 640.74 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).