[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

C33H35N5O5 — CID 66833048

About [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (PubChem CID 66833048) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• PubChem CID: 66833048
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• SMILES: CC(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)C)ccc3[nH]2)cc1
• InChI: InChI=1S/C33H35N5O5/c1-20(2)38(33(42)43)30(23-8-5-4-6-9-23)32(41)37-17-7-10-29(37)31(40)35-26-15-16-27-24(18-26)19-28(36-27)22-11-13-25(14-12-22)34-21(3)39/h4-6,8-9,11-16,18-20,29-30,36H,7,10,17H2,1-3H3,(H,34,39)(H,35,40)(H,42,43)/t29-,30+/m0/s1
• InChIKey: VNJNSAPCIXSAOX-XZWHSSHBSA-N
• XLogP: 5.85
• TPSA: 134.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (CID 66833048) is [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is CC(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)C)ccc3[nH]2)cc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The InChIKey is VNJNSAPCIXSAOX-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-20(2)38(33(42)43)30(23-8-5-4-6-9-23)32(41)37-17-7-10-29(37)31(40)35-26-15-16-27-24(18-26)19-28(36-27)22-11-13-25(14-12-22)34-21(3)39/h4-6,8-9,11-16,18-20,29-30,36H,7,10,17H2,1-3H3,(H,34,39)(H,35,40)(H,42,43)/t29-,30+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid has a molecular weight of 581.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 66833048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).