3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

C27H33N3O4S — CID 130476228

IUPAC3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C27H33N3O4S/c1-35-25-7-3-2-5-18(25)22-6-4-12-30(22)27(33)15-28-26(32)11-9-17-8-10-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-8,10,13,21-24,29,31H,4,6,9,11-12,14-16H2,1H3,(H,28,32)/t21-,22+,23+,24-/m0/s1
InChIKeyLLPDSVYYHXDFPA-KEZOAJOQSA-N
MW495.65 g/mol
LogP3.44
Rot. Bonds7

About 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (PubChem CID 130476228) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
PubChem CID130476228
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C27H33N3O4S/c1-35-25-7-3-2-5-18(25)22-6-4-12-30(22)27(33)15-28-26(32)11-9-17-8-10-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-8,10,13,21-24,29,31H,4,6,9,11-12,14-16H2,1H3,(H,28,32)/t21-,22+,23+,24-/m0/s1
InChIKeyLLPDSVYYHXDFPA-KEZOAJOQSA-N
XLogP3.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide with MolForge

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Related Compounds

1-[[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476256
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812338
1-[[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476279
N-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 140812342
N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 131977907
N-[2-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 130476064
3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 131974849
1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812343
1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 131980742
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The IUPAC name of 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (CID 130476228) is 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The canonical SMILES for 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The InChIKey is LLPDSVYYHXDFPA-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-35-25-7-3-2-5-18(25)22-6-4-12-30(22)27(33)15-28-26(32)11-9-17-8-10-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-8,10,13,21-24,29,31H,4,6,9,11-12,14-16H2,1H3,(H,28,32)/t21-,22+,23+,24-/m0/s1.
What are the key properties of 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 130476228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).