(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

C30H40F4N4O3S — CID 126664360

IUPAC(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
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H40F4N4O3S/c31-21-8-6-19(7-9-21)27(20-12-14-30(33,34)15-13-20)28(35)29(39)37-26-5-1-4-25(32)24(26)11-10-23-17-36-22-3-2-16-42(40,41)38(23)18-22/h1,4-9,20,22-23,27-28,36,40-41H,2-3,10-18,35H2,(H,37,39)/t22?,23?,27-,28+/m1/s1
InChIKeyZIAPLOOIVWWIHL-BQFBPARGSA-N
MW612.73 g/mol
LogP5.87
Rot. Bonds8

About (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

(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 (PubChem CID 126664360) has the molecular formula C30H40F4N4O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126664360
Molecular FormulaC30H40F4N4O3S
Molecular Weight612.73 g/mol
Exact Mass612.28
IUPAC Name(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
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H40F4N4O3S/c31-21-8-6-19(7-9-21)27(20-12-14-30(33,34)15-13-20)28(35)29(39)37-26-5-1-4-25(32)24(26)11-10-23-17-36-22-3-2-16-42(40,41)38(23)18-22/h1,4-9,20,22-23,27-28,36,40-41H,2-3,10-18,35H2,(H,37,39)/t22?,23?,27-,28+/m1/s1
InChIKeyZIAPLOOIVWWIHL-BQFBPARGSA-N
XLogP5.87
TPSA110.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of (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?
The InChIKey is ZIAPLOOIVWWIHL-BQFBPARGSA-N. The full InChI is InChI=1S/C30H40F4N4O3S/c31-21-8-6-19(7-9-21)27(20-12-14-30(33,34)15-13-20)28(35)29(39)37-26-5-1-4-25(32)24(26)11-10-23-17-36-22-3-2-16-42(40,41)38(23)18-22/h1,4-9,20,22-23,27-28,36,40-41H,2-3,10-18,35H2,(H,37,39)/t22?,23?,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.73 g/mol, XLogP of 5.87, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126664360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).