tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C27H43FN4O5 — CID 129044118

About tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 129044118) has the molecular formula C27H43FN4O5 and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 129044118
• Molecular Formula: C27H43FN4O5
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1
• InChI: InChI=1S/C27H43FN4O5/c1-18(31(6)26(35)37-27(3,4)5)24(33)30-23(19(2)36-7)25(34)32-16-8-9-22(32)17-29-15-14-20-10-12-21(28)13-11-20/h10-13,18-19,22-23,29H,8-9,14-17H2,1-7H3,(H,30,33)/t18-,19+,22?,23-/m0/s1
• InChIKey: LMXQGAKBBAQCRR-GJLGXDOPSA-N
• XLogP: 2.72
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 129044118) is tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is LMXQGAKBBAQCRR-GJLGXDOPSA-N. The full InChI is InChI=1S/C27H43FN4O5/c1-18(31(6)26(35)37-27(3,4)5)24(33)30-23(19(2)36-7)25(34)32-16-8-9-22(32)17-29-15-14-20-10-12-21(28)13-11-20/h10-13,18-19,22-23,29H,8-9,14-17H2,1-7H3,(H,30,33)/t18-,19+,22?,23-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 522.66 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129044118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).