1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H39N5O3S2 — CID 68670220

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-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 68670220) has the molecular formula C33H39N5O3S2 and a molecular weight of 617.84 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-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: 68670220
• Molecular Formula: C33H39N5O3S2
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.25
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: CSCc1ccc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)nc1C
• InChI: InChI=1S/C33H39N5O3S2/c1-22-20-43-31(34-22)19-38(4)33(41)26-13-9-12-25(17-26)32(40)36-28(16-24-10-7-6-8-11-24)29(39)18-37(3)30-15-14-27(21-42-5)23(2)35-30/h6-15,17,20,28-29,39H,16,18-19,21H2,1-5H3,(H,36,40)/t28-,29+/m0/s1
• InChIKey: SLCMLZCIKPNNEJ-URLMMPGGSA-N
• XLogP: 5.13
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68670220) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is CSCc1ccc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)nc1C.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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 SLCMLZCIKPNNEJ-URLMMPGGSA-N. The full InChI is InChI=1S/C33H39N5O3S2/c1-22-20-43-31(34-22)19-38(4)33(41)26-13-9-12-25(17-26)32(40)36-28(16-24-10-7-6-8-11-24)29(39)18-37(3)30-15-14-27(21-42-5)23(2)35-30/h6-15,17,20,28-29,39H,16,18-19,21H2,1-5H3,(H,36,40)/t28-,29+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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-[6-methyl-5-(methylsulfanylmethyl)-2-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 617.84 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-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 68670220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).