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

C27H39N5O6 — CID 171390889

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

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 171390889) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 171390889
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](Cn1cc(-c2ccc(C)cc2)nn1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N5O6/c1-17-10-12-19(13-11-17)20-15-31(30-29-20)16-21(25(34)37-7)28-24(33)18(2)23(36-6)22-9-8-14-32(22)26(35)38-27(3,4)5/h10-13,15,18,21-23H,8-9,14,16H2,1-7H3,(H,28,33)/t18-,21+,22+,23-/m1/s1
• InChIKey: YASIPEFUFIQNCA-HGSOSGBHSA-N
• XLogP: 2.96
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 171390889) is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cn1cc(-c2ccc(C)cc2)nn1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C.

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

The InChIKey is YASIPEFUFIQNCA-HGSOSGBHSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-17-10-12-19(13-11-17)20-15-31(30-29-20)16-21(25(34)37-7)28-24(33)18(2)23(36-6)22-9-8-14-32(22)26(35)38-27(3,4)5/h10-13,15,18,21-23H,8-9,14,16H2,1-7H3,(H,28,33)/t18-,21+,22+,23-/m1/s1.

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

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171390889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).