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

C30H40F2N4O3S — CID 118373716

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

(2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 118373716) has the molecular formula C30H40F2N4O3S and a molecular weight of 574.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide
• PubChem CID: 118373716
• Molecular Formula: C30H40F2N4O3S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.28
• IUPAC Name: (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide
• SMILES: N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H40F2N4O3S/c31-23-12-7-21(8-13-23)28(22-9-14-24(32)15-10-22)29(33)30(37)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-40(38,39)36(26)19-25/h7-10,12-15,20,25-29,34H,1-6,11,16-19,33H2,(H,35,37)/t20-,25-,26+,27+,29+/m1/s1
• InChIKey: GKRSXYZSFIORIL-GXXPTHJVSA-N
• XLogP: 3.65
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide (CID 118373716) is (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide is N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide?

The InChIKey is GKRSXYZSFIORIL-GXXPTHJVSA-N. The full InChI is InChI=1S/C30H40F2N4O3S/c31-23-12-7-21(8-13-23)28(22-9-14-24(32)15-10-22)29(33)30(37)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-40(38,39)36(26)19-25/h7-10,12-15,20,25-29,34H,1-6,11,16-19,33H2,(H,35,37)/t20-,25-,26+,27+,29+/m1/s1.

What are the key properties of (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide?

(2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 574.74 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 118373716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).