(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

C33H41ClFN3O4 — CID 138659921

About (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138659921) has the molecular formula C33H41ClFN3O4 and a molecular weight of 598.16 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
• PubChem CID: 138659921
• Molecular Formula: C33H41ClFN3O4
• Molecular Weight: 598.16 g/mol
• Exact Mass: 597.28
• IUPAC Name: (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
• SMILES: C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
• InChI: InChI=1S/C33H41ClFN3O4/c1-21-18-36(31(33(40)41)16-22-5-6-23-3-2-4-24(23)15-22)11-12-38(21)32(39)29-20-37(26-9-13-42-14-10-26)19-28(29)27-8-7-25(34)17-30(27)35/h5-8,15,17,21,26,28-29,31H,2-4,9-14,16,18-20H2,1H3,(H,40,41)/t21-,28-,29+,31-/m0/s1
• InChIKey: DYWAXNHLFVARCP-JSHXICRMSA-N
• XLogP: 4.39
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.16
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138659921) is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F.

What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The InChIKey is DYWAXNHLFVARCP-JSHXICRMSA-N. The full InChI is InChI=1S/C33H41ClFN3O4/c1-21-18-36(31(33(40)41)16-22-5-6-23-3-2-4-24(23)15-22)11-12-38(21)32(39)29-20-37(26-9-13-42-14-10-26)19-28(29)27-8-7-25(34)17-30(27)35/h5-8,15,17,21,26,28-29,31H,2-4,9-14,16,18-20H2,1H3,(H,40,41)/t21-,28-,29+,31-/m0/s1.

What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 598.16 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138659921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).