tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

C27H37N3O4 — CID 58125229

About tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58125229) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58125229
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC[C@H](C)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H37N3O4/c1-6-18(2)25(32)29-21-11-9-19(10-12-21)16-22-13-14-23(24(31)20-8-7-15-28-17-20)30(22)26(33)34-27(3,4)5/h7-12,15,17-18,22-24,31H,6,13-14,16H2,1-5H3,(H,29,32)/t18-,22-,23+,24+/m0/s1
• InChIKey: CFVNNMSULRFNRI-PVERMEFCSA-N
• XLogP: 5.11
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (CID 58125229) is tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is CC[C@H](C)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is CFVNNMSULRFNRI-PVERMEFCSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-6-18(2)25(32)29-21-11-9-19(10-12-21)16-22-13-14-23(24(31)20-8-7-15-28-17-20)30(22)26(33)34-27(3,4)5/h7-12,15,17-18,22-24,31H,6,13-14,16H2,1-5H3,(H,29,32)/t18-,22-,23+,24+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58125229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).