[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C31H37N3O7S — CID 162758886

About [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 162758886) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
• PubChem CID: 162758886
• Molecular Formula: C31H37N3O7S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.24
• IUPAC Name: [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
• SMILES: COc1ccc(C(c2ccc(OC)cc2)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)c2nccc(OC)c2OC(C)=O)cc1
• InChI: InChI=1S/C31H37N3O7S/c1-19(27(21-7-11-23(38-3)12-8-21)22-9-13-24(39-4)14-10-22)33-30(36)25(16-18-42-6)34-31(37)28-29(41-20(2)35)26(40-5)15-17-32-28/h7-15,17,19,25,27H,16,18H2,1-6H3,(H,33,36)(H,34,37)/t19-,25-/m0/s1
• InChIKey: XWWJOHBCWZPXKV-DFBJGRDBSA-N
• XLogP: 4.22
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 162758886) is [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The canonical SMILES for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccc(C(c2ccc(OC)cc2)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)c2nccc(OC)c2OC(C)=O)cc1.

What is the InChIKey of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The InChIKey is XWWJOHBCWZPXKV-DFBJGRDBSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-19(27(21-7-11-23(38-3)12-8-21)22-9-13-24(39-4)14-10-22)33-30(36)25(16-18-42-6)34-31(37)28-29(41-20(2)35)26(40-5)15-17-32-28/h7-15,17,19,25,27H,16,18H2,1-6H3,(H,33,36)(H,34,37)/t19-,25-/m0/s1.

What are the key properties of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 595.72 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 162758886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).