tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate

C34H45ClFN3O4 — CID 126559402

About tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate

tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 126559402) has the molecular formula C34H45ClFN3O4 and a molecular weight of 614.20 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-(2,3-dihydro-1H-inden-5-yl)propanoate.

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-(2,3-dihydro-1H-inden-5-yl)propanoate
• PubChem CID: 126559402
• Molecular Formula: C34H45ClFN3O4
• Molecular Weight: 614.20 g/mol
• Exact Mass: 613.31
• IUPAC Name: tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)NCCNC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
• InChI: InChI=1S/C34H45ClFN3O4/c1-34(2,3)43-33(41)31(18-22-7-8-23-5-4-6-24(23)17-22)37-13-14-38-32(40)29-21-39(26-11-15-42-16-12-26)20-28(29)27-10-9-25(35)19-30(27)36/h7-10,17,19,26,28-29,31,37H,4-6,11-16,18,20-21H2,1-3H3,(H,38,40)/t28-,29+,31-/m0/s1
• InChIKey: NMOMQQJIBRCFRR-FLBADVGZSA-N
• XLogP: 4.82
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.20
LogP ≤ 5	4.82
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-(2,3-dihydro-1H-inden-5-yl)propanoate?

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-(2,3-dihydro-1H-inden-5-yl)propanoate (CID 126559402) is tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate.

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-(2,3-dihydro-1H-inden-5-yl)propanoate?

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-(2,3-dihydro-1H-inden-5-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)NCCNC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F.

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-(2,3-dihydro-1H-inden-5-yl)propanoate?

The InChIKey is NMOMQQJIBRCFRR-FLBADVGZSA-N. The full InChI is InChI=1S/C34H45ClFN3O4/c1-34(2,3)43-33(41)31(18-22-7-8-23-5-4-6-24(23)17-22)37-13-14-38-32(40)29-21-39(26-11-15-42-16-12-26)20-28(29)27-10-9-25(35)19-30(27)36/h7-10,17,19,26,28-29,31,37H,4-6,11-16,18,20-21H2,1-3H3,(H,38,40)/t28-,29+,31-/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-(2,3-dihydro-1H-inden-5-yl)propanoate?

tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 614.20 g/mol, XLogP of 4.82, 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-(2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 126559402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).