(2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide

C32H42N5O6S+ — CID 87849326

About (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide

(2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide (PubChem CID 87849326) has the molecular formula C32H42N5O6S+ and a molecular weight of 624.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide
• PubChem CID: 87849326
• Molecular Formula: C32H42N5O6S+
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.29
• IUPAC Name: (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide
• SMILES: CC[N+]1(Cc2cccc(O)c2)CC[C@H](N(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
• InChI: InChI=1S/C32H41N5O6S/c1-4-37(20-24-6-5-7-28(39)18-24)17-16-26(21-37)36(31(40)30(33)19-23-8-12-27(38)13-9-23)32(41)34-25-10-14-29(15-11-25)44(42,43)35-22(2)3/h5-15,18,22,26,30,35H,4,16-17,19-21,33H2,1-3H3,(H2-,34,38,39,41)/p+1/t26-,30-,37?/m0/s1
• InChIKey: DFTNHGDVUXHNNA-DIQJCIRDSA-O
• XLogP: 3.52
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide (CID 87849326) is (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide is CC[N+]1(Cc2cccc(O)c2)CC[C@H](N(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.

What is the InChIKey of (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide?

The InChIKey is DFTNHGDVUXHNNA-DIQJCIRDSA-O. The full InChI is InChI=1S/C32H41N5O6S/c1-4-37(20-24-6-5-7-28(39)18-24)17-16-26(21-37)36(31(40)30(33)19-23-8-12-27(38)13-9-23)32(41)34-25-10-14-29(15-11-25)44(42,43)35-22(2)3/h5-15,18,22,26,30,35H,4,16-17,19-21,33H2,1-3H3,(H2-,34,38,39,41)/p+1/t26-,30-,37?/m0/s1.

What are the key properties of (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide?

(2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide has a molecular weight of 624.78 g/mol, XLogP of 3.52, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3S)-1-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidin-1-ium-3-yl]-3-(4-hydroxyphenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide is sourced from PubChem (CID 87849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).