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

C30H41F2N5O5S2 — CID 138541309

IUPAC2-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
SMILESCS(=O)(=O)N1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C30H41F2N5O5S2/c1-43(39,40)36-15-13-21(14-16-36)28(20-7-9-22(31)10-8-20)29(33)30(38)35-27-6-2-5-26(32)25(27)12-11-24-18-34-23-4-3-17-44(41,42)37(24)19-23/h2,5-10,21,23-24,28-29,34H,3-4,11-19,33H2,1H3,(H,35,38)/t23-,24+,28?,29?/m1/s1
InChIKeyAHYNXJRDALYYBQ-BQGZWFRWSA-N
MW653.82 g/mol
LogP2.38
Rot. Bonds9

About 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

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 (PubChem CID 138541309) has the molecular formula C30H41F2N5O5S2 and a molecular weight of 653.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138541309
Molecular FormulaC30H41F2N5O5S2
Molecular Weight653.82 g/mol
Exact Mass653.25
IUPAC Name2-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
SMILESCS(=O)(=O)N1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C30H41F2N5O5S2/c1-43(39,40)36-15-13-21(14-16-36)28(20-7-9-22(31)10-8-20)29(33)30(38)35-27-6-2-5-26(32)25(27)12-11-24-18-34-23-4-3-17-44(41,42)37(24)19-23/h2,5-10,21,23-24,28-29,34H,3-4,11-19,33H2,1H3,(H,35,38)/t23-,24+,28?,29?/m1/s1
InChIKeyAHYNXJRDALYYBQ-BQGZWFRWSA-N
XLogP2.38
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.82
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCC(C(c2ccc(F)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of 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?
The InChIKey is AHYNXJRDALYYBQ-BQGZWFRWSA-N. The full InChI is InChI=1S/C30H41F2N5O5S2/c1-43(39,40)36-15-13-21(14-16-36)28(20-7-9-22(31)10-8-20)29(33)30(38)35-27-6-2-5-26(32)25(27)12-11-24-18-34-23-4-3-17-44(41,42)37(24)19-23/h2,5-10,21,23-24,28-29,34H,3-4,11-19,33H2,1H3,(H,35,38)/t23-,24+,28?,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 653.82 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).