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

C27H33N3O4S — CID 140812342

IUPACN-[[(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
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)NCc1ccc2c(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)11-10-26(32)28-15-17-8-9-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-9,13,21-24,29,31H,4,6,10-12,14-16H2,1H3,(H,28,32)/t21-,22-,23-,24+/m1/s1
InChIKeyDYBKEMYRVXLBCV-YCAMKHIRSA-N
MW495.65 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 140812342) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID140812342
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[[(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
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)NCc1ccc2c(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)11-10-26(32)28-15-17-8-9-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-9,13,21-24,29,31H,4,6,10-12,14-16H2,1H3,(H,28,32)/t21-,22-,23-,24+/m1/s1
InChIKeyDYBKEMYRVXLBCV-YCAMKHIRSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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-[(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
4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 130476198
2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 130476257
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)NCc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1.
What is the InChIKey of 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?
The InChIKey is DYBKEMYRVXLBCV-YCAMKHIRSA-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)11-10-26(32)28-15-17-8-9-20-19(13-17)24-14-21(29-20)23(31)16-34-24/h2-3,5,7-9,13,21-24,29,31H,4,6,10-12,14-16H2,1H3,(H,28,32)/t21-,22-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.65 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140812342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).