(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

C32H40N4O7 — CID 131935679

IUPAC(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
SMILESCCc1ccc2occ(CC(=O)N3CCCCN(C)C(=O)[C@H](C)NC(=O)COc4cc(O)cc(c4)C(=O)NCCC3)c2c1
InChIInChI=1S/C32H40N4O7/c1-4-22-8-9-28-27(14-22)24(19-43-28)17-30(39)36-12-6-5-11-35(3)32(41)21(2)34-29(38)20-42-26-16-23(15-25(37)18-26)31(40)33-10-7-13-36/h8-9,14-16,18-19,21,37H,4-7,10-13,17,20H2,1-3H3,(H,33,40)(H,34,38)/t21-/m0/s1
InChIKeyCXJQYAIUSHARHP-NRFANRHFSA-N
MW592.69 g/mol
LogP3.03
Rot. Bonds3

About (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

(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 (PubChem CID 131935679) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131935679
Molecular FormulaC32H40N4O7
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC Name(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
SMILESCCc1ccc2occ(CC(=O)N3CCCCN(C)C(=O)[C@H](C)NC(=O)COc4cc(O)cc(c4)C(=O)NCCC3)c2c1
InChIInChI=1S/C32H40N4O7/c1-4-22-8-9-28-27(14-22)24(19-43-28)17-30(39)36-12-6-5-11-35(3)32(41)21(2)34-29(38)20-42-26-16-23(15-25(37)18-26)31(40)33-10-7-13-36/h8-9,14-16,18-19,21,37H,4-7,10-13,17,20H2,1-3H3,(H,33,40)(H,34,38)/t21-/m0/s1
InChIKeyCXJQYAIUSHARHP-NRFANRHFSA-N
XLogP3.03
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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)-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
(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
2-(5-ethyl-1-benzofuran-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 18872472
1-(4-benzylpiperidin-1-yl)-2-(5-ethyl-1-benzofuran-3-yl)ethanone
CID 18860504
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CID 70746131
(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
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
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2-(5-fluoro-1-benzofuran-3-yl)-1-piperidin-1-ylethanone
CID 110488716
2-(5-ethyl-1-benzofuran-3-yl)acetamide
CID 18872501
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc2occ(CC(=O)N3CCCCN(C)C(=O)[C@H](C)NC(=O)COc4cc(O)cc(c4)C(=O)NCCC3)c2c1.
What is the InChIKey of (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?
The InChIKey is CXJQYAIUSHARHP-NRFANRHFSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-4-22-8-9-28-27(14-22)24(19-43-28)17-30(39)36-12-6-5-11-35(3)32(41)21(2)34-29(38)20-42-26-16-23(15-25(37)18-26)31(40)33-10-7-13-36/h8-9,14-16,18-19,21,37H,4-7,10-13,17,20H2,1-3H3,(H,33,40)(H,34,38)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.69 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131935679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).