3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide

C37H42N6O2S — CID 143752323

About 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide

3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide (PubChem CID 143752323) has the molecular formula C37H42N6O2S and a molecular weight of 634.85 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide
• PubChem CID: 143752323
• Molecular Formula: C37H42N6O2S
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.31
• IUPAC Name: 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@H](CCNCc3cncc(C(C)C)c3)Cc3ccccc3)cc(-n3cccc3)c2)n1
• InChI: InChI=1S/C37H42N6O2S/c1-26(2)32-16-29(22-39-23-32)21-38-13-12-33(17-28-10-6-5-7-11-28)41-36(44)30-18-31(20-34(19-30)43-14-8-9-15-43)37(45)42(4)24-35-40-27(3)25-46-35/h5-11,14-16,18-20,22-23,25-26,33,38H,12-13,17,21,24H2,1-4H3,(H,41,44)/t33-/m1/s1
• InChIKey: LDHLILPWQHUCKY-MGBGTMOVSA-N
• XLogP: 6.55
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide (CID 143752323) is 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@H](CCNCc3cncc(C(C)C)c3)Cc3ccccc3)cc(-n3cccc3)c2)n1.

What is the InChIKey of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?

The InChIKey is LDHLILPWQHUCKY-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H42N6O2S/c1-26(2)32-16-29(22-39-23-32)21-38-13-12-33(17-28-10-6-5-7-11-28)41-36(44)30-18-31(20-34(19-30)43-14-8-9-15-43)37(45)42(4)24-35-40-27(3)25-46-35/h5-11,14-16,18-20,22-23,25-26,33,38H,12-13,17,21,24H2,1-4H3,(H,41,44)/t33-/m1/s1.

What are the key properties of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?

3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide has a molecular weight of 634.85 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143752323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).