(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C30H30Br2N2O4 — CID 23835969

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

(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835969) has the molecular formula C30H30Br2N2O4 and a molecular weight of 642.39 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835969
• Molecular Formula: C30H30Br2N2O4
• Molecular Weight: 642.39 g/mol
• Exact Mass: 640.06
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCC1CC1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C30H30Br2N2O4/c31-24-12-8-21(9-13-24)27-30(29(36)33-19-20-6-7-20,18-23-4-1-2-5-26(23)32)34-28(38-27)22-10-14-25(15-11-22)37-17-3-16-35/h1-2,4-5,8-15,20,27,35H,3,6-7,16-19H2,(H,33,36)/t27-,30-/m1/s1
• InChIKey: IUNGXDBARMMTGD-POURPWNDSA-N
• XLogP: 6.00
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.39
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835969) is (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCC1CC1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is IUNGXDBARMMTGD-POURPWNDSA-N. The full InChI is InChI=1S/C30H30Br2N2O4/c31-24-12-8-21(9-13-24)27-30(29(36)33-19-20-6-7-20,18-23-4-1-2-5-26(23)32)34-28(38-27)22-10-14-25(15-11-22)37-17-3-16-35/h1-2,4-5,8-15,20,27,35H,3,6-7,16-19H2,(H,33,36)/t27-,30-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 642.39 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).