tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate

C33H45ClFN3O4 — CID 126559777

About tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate

tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate (PubChem CID 126559777) has the molecular formula C33H45ClFN3O4 and a molecular weight of 602.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate
• PubChem CID: 126559777
• Molecular Formula: C33H45ClFN3O4
• Molecular Weight: 602.19 g/mol
• Exact Mass: 601.31
• IUPAC Name: tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate
• SMILES: Cc1ccc(C(C)[C@H](NCCNC(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H45ClFN3O4/c1-21-6-8-23(9-7-21)22(2)30(32(40)42-33(3,4)5)36-14-15-37-31(39)28-20-38(25-12-16-41-17-13-25)19-27(28)26-11-10-24(34)18-29(26)35/h6-11,18,22,25,27-28,30,36H,12-17,19-20H2,1-5H3,(H,37,39)/t22?,27-,28+,30-/m0/s1
• InChIKey: XEYFREDBMCQMEA-JZVPZSOSSA-N
• XLogP: 5.20
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.19
LogP ≤ 5	5.20
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 (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate?

The IUPAC name of tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate (CID 126559777) is tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate?

The canonical SMILES for tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate is Cc1ccc(C(C)[C@H](NCCNC(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate?

The InChIKey is XEYFREDBMCQMEA-JZVPZSOSSA-N. The full InChI is InChI=1S/C33H45ClFN3O4/c1-21-6-8-23(9-7-21)22(2)30(32(40)42-33(3,4)5)36-14-15-37-31(39)28-20-38(25-12-16-41-17-13-25)19-27(28)26-11-10-24(34)18-29(26)35/h6-11,18,22,25,27-28,30,36H,12-17,19-20H2,1-5H3,(H,37,39)/t22?,27-,28+,30-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate?

tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate has a molecular weight of 602.19 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 126559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).