(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide

C26H32N2O3S — CID 101016966

IUPAC(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
SMILESCSCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)N1CCCC1
InChIInChI=1S/C26H32N2O3S/c1-32-14-11-19(26(31)28-12-5-6-13-28)27-25(30)23-20-17-9-10-18(15-17)22(20)24(29)21(23)16-7-3-2-4-8-16/h2-4,7-8,17-20,22H,5-6,9-15H2,1H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1
InChIKeyLJRXKUJHAVQRSD-QXQWVWGKSA-N
MW452.62 g/mol
LogP3.55
Rot. Bonds7

About (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide

(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide (PubChem CID 101016966) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
PubChem CID101016966
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
SMILESCSCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)N1CCCC1
InChIInChI=1S/C26H32N2O3S/c1-32-14-11-19(26(31)28-12-5-6-13-28)27-25(30)23-20-17-9-10-18(15-17)22(20)24(29)21(23)16-7-3-2-4-8-16/h2-4,7-8,17-20,22H,5-6,9-15H2,1H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1
InChIKeyLJRXKUJHAVQRSD-QXQWVWGKSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
The IUPAC name of (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide (CID 101016966) is (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
The canonical SMILES for (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide is CSCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)N1CCCC1.
What is the InChIKey of (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
The InChIKey is LJRXKUJHAVQRSD-QXQWVWGKSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-32-14-11-19(26(31)28-12-5-6-13-28)27-25(30)23-20-17-9-10-18(15-17)22(20)24(29)21(23)16-7-3-2-4-8-16/h2-4,7-8,17-20,22H,5-6,9-15H2,1H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
(1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide is sourced from PubChem (CID 101016966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).