methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C27H31N3O4 — CID 159197234

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 159197234) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 159197234
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Oc3ccccc3)cc2)C1)C(C)C
• InChI: InChI=1S/C27H31N3O4/c1-18(2)25(29-27(32)33-3)26(31)30-15-7-10-24(30)23-16-20(17-28-23)19-11-13-22(14-12-19)34-21-8-5-4-6-9-21/h4-6,8-9,11-14,17-18,24-25H,7,10,15-16H2,1-3H3,(H,29,32)/t24-,25-/m0/s1
• InChIKey: KOUYHRXXWAZFIY-DQEYMECFSA-N
• XLogP: 5.04
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 159197234) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Oc3ccccc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is KOUYHRXXWAZFIY-DQEYMECFSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18(2)25(29-27(32)33-3)26(31)30-15-7-10-24(30)23-16-20(17-28-23)19-11-13-22(14-12-19)34-21-8-5-4-6-9-21/h4-6,8-9,11-14,17-18,24-25H,7,10,15-16H2,1-3H3,(H,29,32)/t24-,25-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(4-phenoxyphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 159197234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).