[1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate

C30H23Cl2N3O7 — CID 67786438

About [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate

[1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 67786438) has the molecular formula C30H23Cl2N3O7 and a molecular weight of 608.43 g/mol. Its IUPAC name is [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
• PubChem CID: 67786438
• Molecular Formula: C30H23Cl2N3O7
• Molecular Weight: 608.43 g/mol
• Exact Mass: 607.09
• IUPAC Name: [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
• SMILES: O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](C(OC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)O2)c(=O)n1)c1ccccc1
• InChI: InChI=1S/C30H23Cl2N3O7/c31-20-10-6-17(7-11-20)25(37)27(42-29(39)19-8-12-21(32)13-9-19)26-22(36)16-24(41-26)35-15-14-23(34-30(35)40)33-28(38)18-4-2-1-3-5-18/h1-15,22,24,26-27,36H,16H2,(H,33,34,38,40)/t22-,24+,26-,27?/m0/s1
• InChIKey: IMNRUYMIWJMHHG-VLZDCBQOSA-N
• XLogP: 4.56
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?

The IUPAC name of [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate (CID 67786438) is [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate.

What is the SMILES notation for [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?

The canonical SMILES for [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate is O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](C(OC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)O2)c(=O)n1)c1ccccc1.

What is the InChIKey of [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?

The InChIKey is IMNRUYMIWJMHHG-VLZDCBQOSA-N. The full InChI is InChI=1S/C30H23Cl2N3O7/c31-20-10-6-17(7-11-20)25(37)27(42-29(39)19-8-12-21(32)13-9-19)26-22(36)16-24(41-26)35-15-14-23(34-30(35)40)33-28(38)18-4-2-1-3-5-18/h1-15,22,24,26-27,36H,16H2,(H,33,34,38,40)/t22-,24+,26-,27?/m0/s1.

What are the key properties of [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?

[1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 608.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 67786438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).