tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate

C30H42N4O5S — CID 22901219

About tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate

tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate (PubChem CID 22901219) has the molecular formula C30H42N4O5S and a molecular weight of 570.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
• PubChem CID: 22901219
• Molecular Formula: C30H42N4O5S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.29
• IUPAC Name: tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(C)CC3)cc2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H42N4O5S/c1-22-8-14-25(15-9-22)40(37,38)34-16-6-7-27(34)28(35)31-26(29(36)39-30(2,3)4)21-23-10-12-24(13-11-23)33-19-17-32(5)18-20-33/h8-15,26-27H,6-7,16-21H2,1-5H3,(H,31,35)/t26-,27+/m0/s1
• InChIKey: SVBRFAAPFIDOAO-RRPNLBNLSA-N
• XLogP: 2.97
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate (CID 22901219) is tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(C)CC3)cc2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate?

The InChIKey is SVBRFAAPFIDOAO-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H42N4O5S/c1-22-8-14-25(15-9-22)40(37,38)34-16-6-7-27(34)28(35)31-26(29(36)39-30(2,3)4)21-23-10-12-24(13-11-23)33-19-17-32(5)18-20-33/h8-15,26-27H,6-7,16-21H2,1-5H3,(H,31,35)/t26-,27+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate?

tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate has a molecular weight of 570.76 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate is sourced from PubChem (CID 22901219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).