(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide

C28H28ClN5O4 — CID 70910951

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide (PubChem CID 70910951) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide
• PubChem CID: 70910951
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide
• SMILES: CN1CCN=C1c1ccc(NC(=O)[C@@H](CC2OC(c3ccccc3)O2)NC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H28ClN5O4/c1-34-16-15-30-25(34)18-7-11-21(12-8-18)31-26(35)23(33-28(36)32-22-13-9-20(29)10-14-22)17-24-37-27(38-24)19-5-3-2-4-6-19/h2-14,23-24,27H,15-17H2,1H3,(H,31,35)(H2,32,33,36)/t23-,24?,27?/m1/s1
• InChIKey: CTYPTRARVFANMC-MNEVETPYSA-N
• XLogP: 4.62
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide?

The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide (CID 70910951) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide.

What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide?

The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide is CN1CCN=C1c1ccc(NC(=O)[C@@H](CC2OC(c3ccccc3)O2)NC(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide?

The InChIKey is CTYPTRARVFANMC-MNEVETPYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-34-16-15-30-25(34)18-7-11-21(12-8-18)31-26(35)23(33-28(36)32-22-13-9-20(29)10-14-22)17-24-37-27(38-24)19-5-3-2-4-6-19/h2-14,23-24,27H,15-17H2,1H3,(H,31,35)(H2,32,33,36)/t23-,24?,27?/m1/s1.

What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide?

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide has a molecular weight of 534.02 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide is sourced from PubChem (CID 70910951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).