5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C30H33BrN4O3S — CID 70214446

About 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 70214446) has the molecular formula C30H33BrN4O3S and a molecular weight of 609.59 g/mol. Its IUPAC name is 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 70214446
• Molecular Formula: C30H33BrN4O3S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 608.15
• IUPAC Name: 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(Br)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCC#CC3CC3)c2)n1
• InChI: InChI=1S/C30H33BrN4O3S/c1-20-19-39-28(33-20)18-35(2)30(38)24-14-23(15-25(31)16-24)29(37)34-26(13-22-7-4-3-5-8-22)27(36)17-32-12-6-9-21-10-11-21/h3-5,7-8,14-16,19,21,26-27,32,36H,10-13,17-18H2,1-2H3,(H,34,37)/t26-,27+/m0/s1
• InChIKey: FWXJBWIOMQLKCO-RRPNLBNLSA-N
• XLogP: 4.19
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 70214446) is 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(Br)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCC#CC3CC3)c2)n1.

What is the InChIKey of 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is FWXJBWIOMQLKCO-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33BrN4O3S/c1-20-19-39-28(33-20)18-35(2)30(38)24-14-23(15-25(31)16-24)29(37)34-26(13-22-7-4-3-5-8-22)27(36)17-32-12-6-9-21-10-11-21/h3-5,7-8,14-16,19,21,26-27,32,36H,10-13,17-18H2,1-2H3,(H,34,37)/t26-,27+/m0/s1.

What are the key properties of 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 609.59 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70214446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).