[1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

C25H34N4O5S — CID 175122163

About [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

[1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 175122163) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
• PubChem CID: 175122163
• Molecular Formula: C25H34N4O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
• SMILES: CO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(OC(N)=O)C(C)(C)C)C1
• InChI: InChI=1S/C25H34N4O5S/c1-14(16-7-9-17(10-8-16)20-15(2)27-13-35-20)28-22(30)19-11-18(33-6)12-29(19)23(31)21(25(3,4)5)34-24(26)32/h7-10,13-14,18-19,21H,11-12H2,1-6H3,(H2,26,32)(H,28,30)/t14-,18+,19-,21?/m0/s1
• InChIKey: TXCHDUHDXCPSPB-OGOQKNIVSA-N
• XLogP: 3.42
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?

The IUPAC name of [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 175122163) is [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is CO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(OC(N)=O)C(C)(C)C)C1.

What is the InChIKey of [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?

The InChIKey is TXCHDUHDXCPSPB-OGOQKNIVSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-14(16-7-9-17(10-8-16)20-15(2)27-13-35-20)28-22(30)19-11-18(33-6)12-29(19)23(31)21(25(3,4)5)34-24(26)32/h7-10,13-14,18-19,21H,11-12H2,1-6H3,(H2,26,32)(H,28,30)/t14-,18+,19-,21?/m0/s1.

What are the key properties of [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?

[1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 502.64 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175122163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).