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

C26H34N2O3S — CID 101062301

IUPAC(1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
SMILESCCN(CC)C(=O)[C@H](CCSC)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C26H34N2O3S/c1-4-28(5-2)26(31)19(13-14-32-3)27-25(30)23-20-17-11-12-18(15-17)22(20)24(29)21(23)16-9-7-6-8-10-16/h6-10,17-20,22H,4-5,11-15H2,1-3H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1
InChIKeyLSFJVJLWQLIFQR-QXQWVWGKSA-N
MW454.64 g/mol
LogP3.79
Rot. Bonds9

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

(1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide (PubChem CID 101062301) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-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)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
PubChem CID101062301
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide
SMILESCCN(CC)C(=O)[C@H](CCSC)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C26H34N2O3S/c1-4-28(5-2)26(31)19(13-14-32-3)27-25(30)23-20-17-11-12-18(15-17)22(20)24(29)21(23)16-9-7-6-8-10-16/h6-10,17-20,22H,4-5,11-15H2,1-3H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1
InChIKeyLSFJVJLWQLIFQR-QXQWVWGKSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-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)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide (CID 101062301) is (1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-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)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-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)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide is CCN(CC)C(=O)[C@H](CCSC)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
The InChIKey is LSFJVJLWQLIFQR-QXQWVWGKSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-4-28(5-2)26(31)19(13-14-32-3)27-25(30)23-20-17-11-12-18(15-17)22(20)24(29)21(23)16-9-7-6-8-10-16/h6-10,17-20,22H,4-5,11-15H2,1-3H3,(H,27,30)/t17-,18+,19+,20+,22-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide?
(1R,2S,6R,7S)-N-[(2S)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 3.79, 9 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)-1-(diethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxamide is sourced from PubChem (CID 101062301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).