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

C31H42F2N4O4S — CID 118373802

IUPAC(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide
SMILESCC[C@H]1C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H42F2N4O4S/c1-2-25-17-21(14-15-41-25)29(20-8-10-22(32)11-9-20)30(34)31(38)36-28-7-3-6-27(33)26(28)13-12-24-18-35-23-5-4-16-42(39,40)37(24)19-23/h3,6-11,21,23-25,29-30,35H,2,4-5,12-19,34H2,1H3,(H,36,38)/t21-,23+,24-,25-,29-,30-/m0/s1
InChIKeyYHIUNLDDODORBB-SYMAXVROSA-N
MW604.76 g/mol
LogP3.92
Rot. Bonds9

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

(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 118373802) has the molecular formula C31H42F2N4O4S and a molecular weight of 604.76 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide
PubChem CID118373802
Molecular FormulaC31H42F2N4O4S
Molecular Weight604.76 g/mol
Exact Mass604.29
IUPAC Name(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide
SMILESCC[C@H]1C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H42F2N4O4S/c1-2-25-17-21(14-15-41-25)29(20-8-10-22(32)11-9-20)30(34)31(38)36-28-7-3-6-27(33)26(28)13-12-24-18-35-23-5-4-16-42(39,40)37(24)19-23/h3,6-11,21,23-25,29-30,35H,2,4-5,12-19,34H2,1H3,(H,36,38)/t21-,23+,24-,25-,29-,30-/m0/s1
InChIKeyYHIUNLDDODORBB-SYMAXVROSA-N
XLogP3.92
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.76
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 138541309
2-amino-3-(4-cyclopropylphenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 138540878
(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 126664360
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
CID 138547011
2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluorophenyl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanamide
CID 123280529
[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamic acid
CID 118366904
2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138541259
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
CID 126664395
methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate
CID 126681107
[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid
CID 126664282
methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamate
CID 123471898
9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
CID 126664701

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide (CID 118373802) is (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide is CC[C@H]1C[C@@H]([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1.
What is the InChIKey of (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is YHIUNLDDODORBB-SYMAXVROSA-N. The full InChI is InChI=1S/C31H42F2N4O4S/c1-2-25-17-21(14-15-41-25)29(20-8-10-22(32)11-9-20)30(34)31(38)36-28-7-3-6-27(33)26(28)13-12-24-18-35-23-5-4-16-42(39,40)37(24)19-23/h3,6-11,21,23-25,29-30,35H,2,4-5,12-19,34H2,1H3,(H,36,38)/t21-,23+,24-,25-,29-,30-/m0/s1.
What are the key properties of (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide?
(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 604.76 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 118373802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).