tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate

C47H60Cl2N6O6 — CID 157246311

About tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 157246311) has the molecular formula C47H60Cl2N6O6 and a molecular weight of 875.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
• PubChem CID: 157246311
• Molecular Formula: C47H60Cl2N6O6
• Molecular Weight: 875.94 g/mol
• Exact Mass: 874.40
• IUPAC Name: tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
• SMILES: C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C
• InChI: InChI=1S/C47H60Cl2N6O6/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56)/t31-,39+,47-/m1/s1
• InChIKey: FZKLHVRGRYPMRI-OIQPFSQQSA-N
• XLogP: 8.91
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.94
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate (CID 157246311) is tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate is C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.

What is the InChIKey of tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?

The InChIKey is FZKLHVRGRYPMRI-OIQPFSQQSA-N. The full InChI is InChI=1S/C47H60Cl2N6O6/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56)/t31-,39+,47-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 875.94 g/mol, XLogP of 8.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157246311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).