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

C34H48F2N4O5 — CID 163456297

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

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 163456297) has the molecular formula C34H48F2N4O5 and a molecular weight of 630.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 163456297
• Molecular Formula: C34H48F2N4O5
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.36
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC(Oc2ccc(F)cc2)C[C@H]1CNCCc1ccc(F)cc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H48F2N4O5/c1-22(39(8)32(43)45-34(5,6)7)30(41)38-29(33(2,3)4)31(42)40-21-28(44-27-15-13-25(36)14-16-27)19-26(40)20-37-18-17-23-9-11-24(35)12-10-23/h9-16,22,26,28-29,37H,17-21H2,1-8H3,(H,38,41)/t22-,26-,28?,29+/m0/s1
• InChIKey: BKTXQJNPJNVZRS-IMCAZWEPSA-N
• XLogP: 4.93
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	4.93
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)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 163456297) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CC(Oc2ccc(F)cc2)C[C@H]1CNCCc1ccc(F)cc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

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

The InChIKey is BKTXQJNPJNVZRS-IMCAZWEPSA-N. The full InChI is InChI=1S/C34H48F2N4O5/c1-22(39(8)32(43)45-34(5,6)7)30(41)38-29(33(2,3)4)31(42)40-21-28(44-27-15-13-25(36)14-16-27)19-26(40)20-37-18-17-23-9-11-24(35)12-10-23/h9-16,22,26,28-29,37H,17-21H2,1-8H3,(H,38,41)/t22-,26-,28?,29+/m0/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 630.78 g/mol, XLogP of 4.93, 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)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163456297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).