2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide

C35H55ClN4O5S — CID 160526365

About 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide

2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 160526365) has the molecular formula C35H55ClN4O5S and a molecular weight of 679.37 g/mol. Its IUPAC name is 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide
• PubChem CID: 160526365
• Molecular Formula: C35H55ClN4O5S
• Molecular Weight: 679.37 g/mol
• Exact Mass: 678.36
• IUPAC Name: 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide
• SMILES: CC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NC(=O)C(C)(C)N)C(=O)C[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
• InChI: InChI=1S/C35H55ClN4O5S/c1-34(2)20-26(16-17-45-34)31(24-10-13-27(36)14-11-24)32(39-33(42)35(3,4)37)30(41)19-25-8-5-7-23(25)12-15-29-21-38-28-9-6-18-46(43,44)40(29)22-28/h10-11,13-14,23,25-26,28-29,31-32,38H,5-9,12,15-22,37H2,1-4H3,(H,39,42)/t23-,25-,26?,28-,29+,31+,32-/m1/s1
• InChIKey: QUYHAMPMPBHVIP-FKEKMDIDSA-N
• XLogP: 4.77
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.37
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide (CID 160526365) is 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide is CC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NC(=O)C(C)(C)N)C(=O)C[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1.

What is the InChIKey of 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide?

The InChIKey is QUYHAMPMPBHVIP-FKEKMDIDSA-N. The full InChI is InChI=1S/C35H55ClN4O5S/c1-34(2)20-26(16-17-45-34)31(24-10-13-27(36)14-11-24)32(39-33(42)35(3,4)37)30(41)19-25-8-5-7-23(25)12-15-29-21-38-28-9-6-18-46(43,44)40(29)22-28/h10-11,13-14,23,25-26,28-29,31-32,38H,5-9,12,15-22,37H2,1-4H3,(H,39,42)/t23-,25-,26?,28-,29+,31+,32-/m1/s1.

What are the key properties of 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide?

2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 679.37 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 160526365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).