1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C34H41N5O3S — CID 68960971

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68960971) has the molecular formula C34H41N5O3S and a molecular weight of 599.80 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68960971
• Molecular Formula: C34H41N5O3S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.29
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(CC(C)C)c3)c2)n1
• InChI: InChI=1S/C34H41N5O3S/c1-23(2)14-26-15-29(19-35-18-26)38(4)20-31(40)30(16-25-10-7-6-8-11-25)37-33(41)27-12-9-13-28(17-27)34(42)39(5)21-32-36-24(3)22-43-32/h6-13,15,17-19,22-23,30-31,40H,14,16,20-21H2,1-5H3,(H,37,41)/t30-,31+/m0/s1
• InChIKey: DNQKKUHKCWQQEO-IOWSJCHKSA-N
• XLogP: 5.16
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68960971) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(CC(C)C)c3)c2)n1.

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

The InChIKey is DNQKKUHKCWQQEO-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H41N5O3S/c1-23(2)14-26-15-29(19-35-18-26)38(4)20-31(40)30(16-25-10-7-6-8-11-25)37-33(41)27-12-9-13-28(17-27)34(42)39(5)21-32-36-24(3)22-43-32/h6-13,15,17-19,22-23,30-31,40H,14,16,20-21H2,1-5H3,(H,37,41)/t30-,31+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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 599.80 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-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 68960971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).