(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C30H31BrN6O4 — CID 23947779

About (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947779) has the molecular formula C30H31BrN6O4 and a molecular weight of 619.52 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947779
• Molecular Formula: C30H31BrN6O4
• Molecular Weight: 619.52 g/mol
• Exact Mass: 618.16
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1Br)C(=O)NNCC1CC1
• InChI: InChI=1S/C30H31BrN6O4/c31-25-8-3-1-6-22(25)18-30(29(39)36-33-19-20-10-11-20)27(24-7-2-4-9-26(24)35-37-32)41-28(34-30)21-12-14-23(15-13-21)40-17-5-16-38/h1-4,6-9,12-15,20,27,33,38H,5,10-11,16-19H2,(H,36,39)/t27-,30-/m0/s1
• InChIKey: UTOSECBMGCHPAG-FIBWVYCGSA-N
• XLogP: 5.68
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947779) is (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1Br)C(=O)NNCC1CC1.

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

The InChIKey is UTOSECBMGCHPAG-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H31BrN6O4/c31-25-8-3-1-6-22(25)18-30(29(39)36-33-19-20-10-11-20)27(24-7-2-4-9-26(24)35-37-32)41-28(34-30)21-12-14-23(15-13-21)40-17-5-16-38/h1-4,6-9,12-15,20,27,33,38H,5,10-11,16-19H2,(H,36,39)/t27-,30-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 619.52 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).