propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate

C24H33N5O7S — CID 22901217

About propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate

propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 22901217) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 22901217
• Molecular Formula: C24H33N5O7S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.21
• IUPAC Name: propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: Cc1[nH]ncc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)C
• InChI: InChI=1S/C24H33N5O7S/c1-15(2)35-23(31)19(13-17-8-10-18(11-9-17)36-24(32)28(4)5)26-22(30)20-7-6-12-29(20)37(33,34)21-14-25-27-16(21)3/h8-11,14-15,19-20H,6-7,12-13H2,1-5H3,(H,25,27)(H,26,30)/t19-,20-/m0/s1
• InChIKey: FDAIEVJQRSUDMM-PMACEKPBSA-N
• XLogP: 1.61
• TPSA: 151.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 22901217) is propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate is Cc1[nH]ncc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is FDAIEVJQRSUDMM-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-15(2)35-23(31)19(13-17-8-10-18(11-9-17)36-24(32)28(4)5)26-22(30)20-7-6-12-29(20)37(33,34)21-14-25-27-16(21)3/h8-11,14-15,19-20H,6-7,12-13H2,1-5H3,(H,25,27)(H,26,30)/t19-,20-/m0/s1.

What are the key properties of propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate?

propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 535.62 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 22901217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).