(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione

C26H38N4O7 — CID 131926037

IUPAC(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
SMILESCOCC1(C(=O)N2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)CC1
InChIInChI=1S/C26H38N4O7/c1-18-24(34)29(2)10-4-5-11-30(25(35)26(7-8-26)17-36-3)12-6-9-27-23(33)19-13-20(31)15-21(14-19)37-16-22(32)28-18/h13-15,18,31H,4-12,16-17H2,1-3H3,(H,27,33)(H,28,32)/t18-/m0/s1
InChIKeyDFPHGUVBXYJAGM-SFHVURJKSA-N
MW518.61 g/mol
LogP0.90
Rot. Bonds3

About (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione

(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione (PubChem CID 131926037) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione.

Molecular Properties

Compound Name(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
PubChem CID131926037
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
SMILESCOCC1(C(=O)N2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)CC1
InChIInChI=1S/C26H38N4O7/c1-18-24(34)29(2)10-4-5-11-30(25(35)26(7-8-26)17-36-3)12-6-9-27-23(33)19-13-20(31)15-21(14-19)37-16-22(32)28-18/h13-15,18,31H,4-12,16-17H2,1-3H3,(H,27,33)(H,28,32)/t18-/m0/s1
InChIKeyDFPHGUVBXYJAGM-SFHVURJKSA-N
XLogP0.90
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione with MolForge

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Related Compounds

(6S)-21-hydroxy-13-(2-methoxyacetyl)-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131927988
(6S)-13-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-21-hydroxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131935679
(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
(6S)-13-[3-(4-fluorophenyl)propanoyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131901278
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131929142
(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131952061
(6S)-24-methoxy-6,8-dimethyl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131918264
(6S)-24-methoxy-6,8-dimethyl-13-[(2S)-piperidine-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131941893
(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131901214
(9aR)-2-[1-(methoxymethyl)cyclopropanecarbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95125269
(9aS)-2-[1-(methoxymethyl)cyclopropanecarbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95125270
3,9-diazaspiro[5.6]dodecan-9-yl-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154907919

Frequently Asked Questions

What is the IUPAC name of (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione?
The IUPAC name of (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione (CID 131926037) is (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione.
What is the SMILES notation for (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione?
The canonical SMILES for (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione is COCC1(C(=O)N2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)CC1.
What is the InChIKey of (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione?
The InChIKey is DFPHGUVBXYJAGM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-18-24(34)29(2)10-4-5-11-30(25(35)26(7-8-26)17-36-3)12-6-9-27-23(33)19-13-20(31)15-21(14-19)37-16-22(32)28-18/h13-15,18,31H,4-12,16-17H2,1-3H3,(H,27,33)(H,28,32)/t18-/m0/s1.
What are the key properties of (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione?
(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione has a molecular weight of 518.61 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione is sourced from PubChem (CID 131926037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).