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

C38H42N6O3S — CID 59569837

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

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide (PubChem CID 59569837) has the molecular formula C38H42N6O3S and a molecular weight of 662.86 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide
• PubChem CID: 59569837
• Molecular Formula: C38H42N6O3S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.30
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3cccnc3)c2)n1
• InChI: InChI=1S/C38H42N6O3S/c1-25(2)33-13-28(18-40-21-33)19-41-22-35(45)34(14-27-9-6-5-7-10-27)43-37(46)31-15-30(29-11-8-12-39-20-29)16-32(17-31)38(47)44(4)23-36-42-26(3)24-48-36/h5-13,15-18,20-21,24-25,34-35,41,45H,14,19,22-23H2,1-4H3,(H,43,46)/t34-,35+/m0/s1
• InChIKey: BTBSOPCUZIQHRT-OIDHKYIRSA-N
• XLogP: 5.80
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide (CID 59569837) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3cccnc3)c2)n1.

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

The InChIKey is BTBSOPCUZIQHRT-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H42N6O3S/c1-25(2)33-13-28(18-40-21-33)19-41-22-35(45)34(14-27-9-6-5-7-10-27)43-37(46)31-15-30(29-11-8-12-39-20-29)16-32(17-31)38(47)44(4)23-36-42-26(3)24-48-36/h5-13,15-18,20-21,24-25,34-35,41,45H,14,19,22-23H2,1-4H3,(H,43,46)/t34-,35+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide has a molecular weight of 662.86 g/mol, XLogP of 5.80, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59569837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).