methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate

C28H33N5O4 — CID 71041399

About methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate

methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate (PubChem CID 71041399) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
• PubChem CID: 71041399
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
• SMILES: COCC(C(=O)OC)N1CC(c2ccccc2)[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)C1
• InChI: InChI=1S/C28H33N5O4/c1-36-18-25(27(34)37-2)32-16-22(19-10-5-3-6-11-19)24(17-32)29-28(35)30-26-21-14-9-15-23(21)31-33(26)20-12-7-4-8-13-20/h3-8,10-13,22,24-25H,9,14-18H2,1-2H3,(H2,29,30,35)/t22?,24-,25?/m1/s1
• InChIKey: JOOGNXILJRJIEZ-KWKWTDQQSA-N
• XLogP: 3.14
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate?

The IUPAC name of methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate (CID 71041399) is methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate.

What is the SMILES notation for methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate?

The canonical SMILES for methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate is COCC(C(=O)OC)N1CC(c2ccccc2)[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)C1.

What is the InChIKey of methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate?

The InChIKey is JOOGNXILJRJIEZ-KWKWTDQQSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-36-18-25(27(34)37-2)32-16-22(19-10-5-3-6-11-19)24(17-32)29-28(35)30-26-21-14-9-15-23(21)31-33(26)20-12-7-4-8-13-20/h3-8,10-13,22,24-25H,9,14-18H2,1-2H3,(H2,29,30,35)/t22?,24-,25?/m1/s1.

What are the key properties of methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate?

methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate has a molecular weight of 503.60 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 71041399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).