(2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid

C30H40F3N9O7S2 — CID 146233734

About (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid

(2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 146233734) has the molecular formula C30H40F3N9O7S2 and a molecular weight of 759.83 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 146233734
• Molecular Formula: C30H40F3N9O7S2
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.24
• IUPAC Name: (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCNS(=O)(=O)CCNC(=O)[C@@H](N)CS(=O)(=O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H40F3N9O7S2/c31-30(32,33)29-39-25(17-26(40-29)42-15-9-24(42)28(44)36-10-5-20-1-3-22(18-34)4-2-20)41-13-7-21(8-14-41)6-11-38-50(45,46)16-12-37-27(43)23(35)19-51(47,48)49/h1-4,17,21,23-24,38H,5-16,19,35H2,(H,36,44)(H,37,43)(H,47,48,49)/t23-,24-/m0/s1
• InChIKey: TVANVXWQUAOHNM-ZEQRLZLVSA-N
• XLogP: 0.16
• TPSA: 240.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid (CID 146233734) is (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCNS(=O)(=O)CCNC(=O)[C@@H](N)CS(=O)(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid?

The InChIKey is TVANVXWQUAOHNM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H40F3N9O7S2/c31-30(32,33)29-39-25(17-26(40-29)42-15-9-24(42)28(44)36-10-5-20-1-3-22(18-34)4-2-20)41-13-7-21(8-14-41)6-11-38-50(45,46)16-12-37-27(43)23(35)19-51(47,48)49/h1-4,17,21,23-24,38H,5-16,19,35H2,(H,36,44)(H,37,43)(H,47,48,49)/t23-,24-/m0/s1.

What are the key properties of (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid?

(2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 759.83 g/mol, XLogP of 0.16, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146233734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).