tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C25H38N2O7 — CID 90091411

About tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 90091411) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 90091411
• Molecular Formula: C25H38N2O7
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.27
• IUPAC Name: tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(C(=O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2C[C@@H](OC)CN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H38N2O7/c1-15(23(29)26-16(2)21(28)17-9-11-18(31-6)12-10-17)22(33-8)20-13-19(32-7)14-27(20)24(30)34-25(3,4)5/h9-12,15-16,19-20,22H,13-14H2,1-8H3,(H,26,29)/t15-,16-,19-,20+,22-/m1/s1
• InChIKey: HJQMINKLVBNMEX-ZJIUEPEZSA-N
• XLogP: 3.06
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 90091411) is tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is COc1ccc(C(=O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2C[C@@H](OC)CN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is HJQMINKLVBNMEX-ZJIUEPEZSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-15(23(29)26-16(2)21(28)17-9-11-18(31-6)12-10-17)22(33-8)20-13-19(32-7)14-27(20)24(30)34-25(3,4)5/h9-12,15-16,19-20,22H,13-14H2,1-8H3,(H,26,29)/t15-,16-,19-,20+,22-/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90091411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).