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

C33H37N5O3S — CID 68670507

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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-prop-1-en-2-yl-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 68670507) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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-prop-1-en-2-yl-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: 68670507
• Molecular Formula: C33H37N5O3S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.26
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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: C=C(C)c1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1
• InChI: InChI=1S/C33H37N5O3S/c1-22(2)27-16-28(18-34-17-27)37(4)19-30(39)29(14-24-10-7-6-8-11-24)36-32(40)25-12-9-13-26(15-25)33(41)38(5)20-31-35-23(3)21-42-31/h6-13,15-18,21,29-30,39H,1,14,19-20H2,2-5H3,(H,36,40)/t29-,30+/m0/s1
• InChIKey: UAVMAGTUXYDIHC-XZWHSSHBSA-N
• XLogP: 4.99
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	4.99
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-prop-1-en-2-yl-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-prop-1-en-2-yl-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 68670507) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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-prop-1-en-2-yl-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-prop-1-en-2-yl-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 C=C(C)c1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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 UAVMAGTUXYDIHC-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-22(2)27-16-28(18-34-17-27)37(4)19-30(39)29(14-24-10-7-6-8-11-24)36-32(40)25-12-9-13-26(15-25)33(41)38(5)20-31-35-23(3)21-42-31/h6-13,15-18,21,29-30,39H,1,14,19-20H2,2-5H3,(H,36,40)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-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-prop-1-en-2-yl-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 583.76 g/mol, XLogP of 4.99, 12 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-prop-1-en-2-yl-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 68670507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).