(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide

C31H49FN4O4S — CID 118373727

IUPAC(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide
SMILESCC1(C)C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)N[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H49FN4O4S/c1-31(2)18-23(15-16-40-31)28(22-9-12-24(32)13-10-22)29(33)30(37)35-27-8-4-3-6-21(27)11-14-26-19-34-25-7-5-17-41(38,39)36(26)20-25/h9-10,12-13,21,23,25-29,34H,3-8,11,14-20,33H2,1-2H3,(H,35,37)/t21-,23+,25-,26+,27+,28+,29+/m1/s1
InChIKeyFBSXQYKZWTUHJB-YCBGXVMLSA-N
MW592.82 g/mol
LogP3.66
Rot. Bonds8

About (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide

(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide (PubChem CID 118373727) has the molecular formula C31H49FN4O4S and a molecular weight of 592.82 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide
PubChem CID118373727
Molecular FormulaC31H49FN4O4S
Molecular Weight592.82 g/mol
Exact Mass592.35
IUPAC Name(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide
SMILESCC1(C)C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)N[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H49FN4O4S/c1-31(2)18-23(15-16-40-31)28(22-9-12-24(32)13-10-22)29(33)30(37)35-27-8-4-3-6-21(27)11-14-26-19-34-25-7-5-17-41(38,39)36(26)20-25/h9-10,12-13,21,23,25-29,34H,3-8,11,14-20,33H2,1-2H3,(H,35,37)/t21-,23+,25-,26+,27+,28+,29+/m1/s1
InChIKeyFBSXQYKZWTUHJB-YCBGXVMLSA-N
XLogP3.66
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.82
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide (CID 118373727) is (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide is CC1(C)C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)N[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1.
What is the InChIKey of (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is FBSXQYKZWTUHJB-YCBGXVMLSA-N. The full InChI is InChI=1S/C31H49FN4O4S/c1-31(2)18-23(15-16-40-31)28(22-9-12-24(32)13-10-22)29(33)30(37)35-27-8-4-3-6-21(27)11-14-26-19-34-25-7-5-17-41(38,39)36(26)20-25/h9-10,12-13,21,23,25-29,34H,3-8,11,14-20,33H2,1-2H3,(H,35,37)/t21-,23+,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide?
(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 592.82 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 118373727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).