(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one

C30H38ClF2N3O4S — CID 148762100

IUPAC(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
SMILESN[C@H](C(=O)Cc1c(F)ccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H38ClF2N3O4S/c31-21-5-3-19(4-6-21)29(20-11-13-40-14-12-20)30(34)28(37)16-25-24(26(32)9-10-27(25)33)8-7-23-17-35-22-2-1-15-41(38,39)36(23)18-22/h3-6,9-10,20,22-23,29-30,35H,1-2,7-8,11-18,34H2/t22-,23+,29+,30-/m1/s1
InChIKeyOGTKFSCHYHBFEW-UEABVZRBSA-N
MW610.17 g/mol
LogP3.97
Rot. Bonds9

About (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one

(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one (PubChem CID 148762100) has the molecular formula C30H38ClF2N3O4S and a molecular weight of 610.17 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
PubChem CID148762100
Molecular FormulaC30H38ClF2N3O4S
Molecular Weight610.17 g/mol
Exact Mass609.22
IUPAC Name(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
SMILESN[C@H](C(=O)Cc1c(F)ccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H38ClF2N3O4S/c31-21-5-3-19(4-6-21)29(20-11-13-40-14-12-20)30(34)28(37)16-25-24(26(32)9-10-27(25)33)8-7-23-17-35-22-2-1-15-41(38,39)36(23)18-22/h3-6,9-10,20,22-23,29-30,35H,1-2,7-8,11-18,34H2/t22-,23+,29+,30-/m1/s1
InChIKeyOGTKFSCHYHBFEW-UEABVZRBSA-N
XLogP3.97
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.17
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
CID 118374458
[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
CID 138541384
(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide
CID 138547178
(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
CID 148744182
(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-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
CID 159696464
(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-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
[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
CID 138540980
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one?
The IUPAC name of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one (CID 148762100) is (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one is N[C@H](C(=O)Cc1c(F)ccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one?
The InChIKey is OGTKFSCHYHBFEW-UEABVZRBSA-N. The full InChI is InChI=1S/C30H38ClF2N3O4S/c31-21-5-3-19(4-6-21)29(20-11-13-40-14-12-20)30(34)28(37)16-25-24(26(32)9-10-27(25)33)8-7-23-17-35-22-2-1-15-41(38,39)36(23)18-22/h3-6,9-10,20,22-23,29-30,35H,1-2,7-8,11-18,34H2/t22-,23+,29+,30-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one?
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one has a molecular weight of 610.17 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 148762100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).