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

C31H41F3N4O4S — CID 123280529

IUPAC2-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
SMILESCOC1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C31H41F3N4O4S/c1-42-24-11-6-20(7-12-24)28(19-4-8-21(32)9-5-19)30(35)31(39)37-27-15-14-26(33)29(34)25(27)13-10-23-17-36-22-3-2-16-43(40,41)38(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36H,2-3,6-7,10-13,16-18,35H2,1H3,(H,37,39)
InChIKeyYKVJJOPBUOQXCF-UHFFFAOYSA-N
MW622.75 g/mol
LogP4.06
Rot. Bonds9

About 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

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 (PubChem CID 123280529) has the molecular formula C31H41F3N4O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123280529
Molecular FormulaC31H41F3N4O4S
Molecular Weight622.75 g/mol
Exact Mass622.28
IUPAC Name2-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
SMILESCOC1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C31H41F3N4O4S/c1-42-24-11-6-20(7-12-24)28(19-4-8-21(32)9-5-19)30(35)31(39)37-27-15-14-26(33)29(34)25(27)13-10-23-17-36-22-3-2-16-43(40,41)38(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36H,2-3,6-7,10-13,16-18,35H2,1H3,(H,37,39)
InChIKeyYKVJJOPBUOQXCF-UHFFFAOYSA-N
XLogP4.06
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
CID 126664526
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
(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
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-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
(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
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
(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
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
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one
CID 147228375
2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]propanamide
CID 138540881
(2S,3R)-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]-4-ethylhexanamide
CID 118373775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of 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?
The InChIKey is YKVJJOPBUOQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O4S/c1-42-24-11-6-20(7-12-24)28(19-4-8-21(32)9-5-19)30(35)31(39)37-27-15-14-26(33)29(34)25(27)13-10-23-17-36-22-3-2-16-43(40,41)38(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36H,2-3,6-7,10-13,16-18,35H2,1H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 622.75 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123280529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).