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

C29H41N5O7S — CID 175189055

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

3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate (PubChem CID 175189055) has the molecular formula C29H41N5O7S and a molecular weight of 603.74 g/mol. Its IUPAC name is 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate.

Molecular Properties

• Compound Name: 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate
• PubChem CID: 175189055
• Molecular Formula: C29H41N5O7S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.27
• IUPAC Name: 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOC(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H41N5O7S/c1-17(19-7-9-20(10-8-19)24-18(2)31-16-42-24)32-26(37)22-13-21(35)14-34(22)27(38)25(29(3,4)5)33-23(36)15-40-11-6-12-41-28(30)39/h7-10,16-17,21-22,25,35H,6,11-15H2,1-5H3,(H2,30,39)(H,32,37)(H,33,36)/t17-,21+,22-,25?/m0/s1
• InChIKey: JYTBYZLDRHRQBS-MRQWGGIZSA-N
• XLogP: 2.29
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate (CID 175189055) is 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate.

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

The canonical SMILES for 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOC(N)=O)C(C)(C)C)cc1.

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

The InChIKey is JYTBYZLDRHRQBS-MRQWGGIZSA-N. The full InChI is InChI=1S/C29H41N5O7S/c1-17(19-7-9-20(10-8-19)24-18(2)31-16-42-24)32-26(37)22-13-21(35)14-34(22)27(38)25(29(3,4)5)33-23(36)15-40-11-6-12-41-28(30)39/h7-10,16-17,21-22,25,35H,6,11-15H2,1-5H3,(H2,30,39)(H,32,37)(H,33,36)/t17-,21+,22-,25?/m0/s1.

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

3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate has a molecular weight of 603.74 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propyl carbamate is sourced from PubChem (CID 175189055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).