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

C28H37ClFN5O4S — CID 138541259

About 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

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 (PubChem CID 138541259) has the molecular formula C28H37ClFN5O4S and a molecular weight of 594.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138541259
• Molecular Formula: C28H37ClFN5O4S
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.22
• IUPAC Name: 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
• SMILES: NC(C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1
• InChI: InChI=1S/C28H37ClFN5O4S/c29-20-5-3-18(4-6-20)26(19-9-11-39-12-10-19)27(31)28(36)34-25-16-32-15-24(30)23(25)8-7-22-14-33-21-2-1-13-40(37,38)35(22)17-21/h3-6,15-16,19,21-22,26-27,33H,1-2,7-14,17,31H2,(H,34,36)/t21-,22+,26?,27?/m1/s1
• InChIKey: BKMWIMVWOWSSDE-KHBBKRGWSA-N
• XLogP: 3.05
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1.

What is the InChIKey of 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?

The InChIKey is BKMWIMVWOWSSDE-KHBBKRGWSA-N. The full InChI is InChI=1S/C28H37ClFN5O4S/c29-20-5-3-18(4-6-20)26(19-9-11-39-12-10-19)27(31)28(36)34-25-16-32-15-24(30)23(25)8-7-22-14-33-21-2-1-13-40(37,38)35(22)17-21/h3-6,15-16,19,21-22,26-27,33H,1-2,7-14,17,31H2,(H,34,36)/t21-,22+,26?,27?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 594.15 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).