(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

C27H32N4O8 — CID 154816714

IUPAC(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
SMILESCc1ccc2cc1OCCNC(=O)CN(C(=O)Cc1ccc3c(c1)OCO3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C27H32N4O8/c1-16-3-5-19-13-21(16)37-10-8-28-23(33)14-31(9-7-29-27(36)25(17(2)32)30-26(19)35)24(34)12-18-4-6-20-22(11-18)39-15-38-20/h3-6,11,13,17,25,32H,7-10,12,14-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,35)/t17-,25+/m1/s1
InChIKeyDWGDYUFWYJNEAW-NSYGIPOTSA-N
MW540.57 g/mol
LogP-0.10
Rot. Bonds3

About (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (PubChem CID 154816714) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

Molecular Properties

Compound Name(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
PubChem CID154816714
Molecular FormulaC27H32N4O8
Molecular Weight540.57 g/mol
Exact Mass540.22
IUPAC Name(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
SMILESCc1ccc2cc1OCCNC(=O)CN(C(=O)Cc1ccc3c(c1)OCO3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C27H32N4O8/c1-16-3-5-19-13-21(16)37-10-8-28-23(33)14-31(9-7-29-27(36)25(17(2)32)30-26(19)35)24(34)12-18-4-6-20-22(11-18)39-15-38-20/h3-6,11,13,17,25,32H,7-10,12,14-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,35)/t17-,25+/m1/s1
InChIKeyDWGDYUFWYJNEAW-NSYGIPOTSA-N
XLogP-0.10
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione with MolForge

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Related Compounds

(13S)-8-[2-(3,4-difluorophenyl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822589
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816849
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154566275
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818392
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154567839
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154817281
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154817932
(13S)-8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818072
(13S)-8-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822476
(17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131916894
(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131906211
4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one
CID 123468969

Frequently Asked Questions

What is the IUPAC name of (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The IUPAC name of (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (CID 154816714) is (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.
What is the SMILES notation for (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The canonical SMILES for (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is Cc1ccc2cc1OCCNC(=O)CN(C(=O)Cc1ccc3c(c1)OCO3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The InChIKey is DWGDYUFWYJNEAW-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-16-3-5-19-13-21(16)37-10-8-28-23(33)14-31(9-7-29-27(36)25(17(2)32)30-26(19)35)24(34)12-18-4-6-20-22(11-18)39-15-38-20/h3-6,11,13,17,25,32H,7-10,12,14-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,35)/t17-,25+/m1/s1.
What are the key properties of (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione has a molecular weight of 540.57 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is sourced from PubChem (CID 154816714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).