(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

C33H39N7O7 — CID 131908151

IUPAC(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
SMILESC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)NC1=O
InChIInChI=1S/C33H39N7O7/c1-20-28(42)37-24(30(44)39-18-33(19-39)17-34-32(46)38-33)15-22-9-11-23(12-10-22)47-16-27(41)36-25(14-21-6-3-2-4-7-21)31(45)40-13-5-8-26(40)29(43)35-20/h2-4,6-7,9-12,20,24-26H,5,8,13-19H2,1H3,(H,35,43)(H,36,41)(H,37,42)(H2,34,38,46)/t20-,24+,25+,26+/m0/s1
InChIKeyVBPCBCMONQCDDM-QGTUIOLUSA-N
MW645.72 g/mol
LogP-0.78
Rot. Bonds3

About (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

(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 (PubChem CID 131908151) has the molecular formula C33H39N7O7 and a molecular weight of 645.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131908151
Molecular FormulaC33H39N7O7
Molecular Weight645.72 g/mol
Exact Mass645.29
IUPAC Name(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
SMILESC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)NC1=O
InChIInChI=1S/C33H39N7O7/c1-20-28(42)37-24(30(44)39-18-33(19-39)17-34-32(46)38-33)15-22-9-11-23(12-10-22)47-16-27(41)36-25(14-21-6-3-2-4-7-21)31(45)40-13-5-8-26(40)29(43)35-20/h2-4,6-7,9-12,20,24-26H,5,8,13-19H2,1H3,(H,35,43)(H,36,41)(H,37,42)(H2,34,38,46)/t20-,24+,25+,26+/m0/s1
InChIKeyVBPCBCMONQCDDM-QGTUIOLUSA-N
XLogP-0.78
TPSA178.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.72
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(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,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
(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
(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)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-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 131947324
(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
5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid
CID 90770725
(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,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
CID 102296404

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)NC1=O.
What is the InChIKey of (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?
The InChIKey is VBPCBCMONQCDDM-QGTUIOLUSA-N. The full InChI is InChI=1S/C33H39N7O7/c1-20-28(42)37-24(30(44)39-18-33(19-39)17-34-32(46)38-33)15-22-9-11-23(12-10-22)47-16-27(41)36-25(14-21-6-3-2-4-7-21)31(45)40-13-5-8-26(40)29(43)35-20/h2-4,6-7,9-12,20,24-26H,5,8,13-19H2,1H3,(H,35,43)(H,36,41)(H,37,42)(H2,34,38,46)/t20-,24+,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.72 g/mol, XLogP of -0.78, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131908151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).