(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one

C32H39ClFN5O4S — CID 159551700

IUPAC(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one
SMILESCC(C)Oc1ccc([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1
InChIInChI=1S/C32H39ClFN5O4S/c1-20(2)43-30-12-7-22(16-38-30)31(21-5-8-24(33)9-6-21)32(35)29(40)14-23-15-36-18-28(34)27(23)11-10-26-17-37-25-4-3-13-44(41,42)39(26)19-25/h5-9,12,15-16,18,20,25-26,31-32,37H,3-4,10-11,13-14,17,19,35H2,1-2H3/t25-,26+,31+,32-/m1/s1
InChIKeyMFLZZVORGOGUOG-SGDGVZKBSA-N
MW644.21 g/mol
LogP4.03
Rot. Bonds11

About (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one

(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one (PubChem CID 159551700) has the molecular formula C32H39ClFN5O4S and a molecular weight of 644.21 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one
PubChem CID159551700
Molecular FormulaC32H39ClFN5O4S
Molecular Weight644.21 g/mol
Exact Mass643.24
IUPAC Name(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one
SMILESCC(C)Oc1ccc([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1
InChIInChI=1S/C32H39ClFN5O4S/c1-20(2)43-30-12-7-22(16-38-30)31(21-5-8-24(33)9-6-21)32(35)29(40)14-23-15-36-18-28(34)27(23)11-10-26-17-37-25-4-3-13-44(41,42)39(26)19-25/h5-9,12,15-16,18,20,25-26,31-32,37H,3-4,10-11,13-14,17,19,35H2,1-2H3/t25-,26+,31+,32-/m1/s1
InChIKeyMFLZZVORGOGUOG-SGDGVZKBSA-N
XLogP4.03
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.21
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138540873
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 126681084
(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one
CID 149290928
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
methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate
CID 147630186
2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138541236
(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
(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
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
(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
2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
CID 138541076
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one?
The IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one (CID 159551700) is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one.
What is the SMILES notation for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one?
The canonical SMILES for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one is CC(C)Oc1ccc([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1.
What is the InChIKey of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one?
The InChIKey is MFLZZVORGOGUOG-SGDGVZKBSA-N. The full InChI is InChI=1S/C32H39ClFN5O4S/c1-20(2)43-30-12-7-22(16-38-30)31(21-5-8-24(33)9-6-21)32(35)29(40)14-23-15-36-18-28(34)27(23)11-10-26-17-37-25-4-3-13-44(41,42)39(26)19-25/h5-9,12,15-16,18,20,25-26,31-32,37H,3-4,10-11,13-14,17,19,35H2,1-2H3/t25-,26+,31+,32-/m1/s1.
What are the key properties of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one?
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one has a molecular weight of 644.21 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one is sourced from PubChem (CID 159551700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).