(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide

C30H31Br2N3O4 — CID 23975786

About (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975786) has the molecular formula C30H31Br2N3O4 and a molecular weight of 657.40 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975786
• Molecular Formula: C30H31Br2N3O4
• Molecular Weight: 657.40 g/mol
• Exact Mass: 655.07
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NN1CCCC1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C30H31Br2N3O4/c31-23-12-8-21(9-13-23)20-30(29(37)34-35-16-3-4-17-35)27(25-6-1-2-7-26(25)32)39-28(33-30)22-10-14-24(15-11-22)38-19-5-18-36/h1-2,6-15,27,36H,3-5,16-20H2,(H,34,37)/t27-,30-/m0/s1
• InChIKey: HNZOWNLDNRRNCC-FIBWVYCGSA-N
• XLogP: 5.60
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.40
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23975786) is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is O=C(NN1CCCC1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is HNZOWNLDNRRNCC-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H31Br2N3O4/c31-23-12-8-21(9-13-23)20-30(29(37)34-35-16-3-4-17-35)27(25-6-1-2-7-26(25)32)39-28(33-30)22-10-14-24(15-11-22)38-19-5-18-36/h1-2,6-15,27,36H,3-5,16-20H2,(H,34,37)/t27-,30-/m0/s1.

What are the key properties of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 657.40 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).