4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate

C54H62N6O6 — CID 159234145

About 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate

4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 159234145) has the molecular formula C54H62N6O6 and a molecular weight of 893.14 g/mol. Its IUPAC name is 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 159234145
• Molecular Formula: C54H62N6O6
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.49
• IUPAC Name: 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
• SMILES: [2H]n1c(-c2ccc(CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)ccc1-c1ccc(CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[2H]n1c(-c2ccc(N)cc2)ccc1-c1ccc(N)cc1
• InChI: InChI=1S/C38H47N3O6.C16H15N3/c1-37(2,3)46-35(44)40-21-7-9-31(40)33(42)23-25-11-15-27(16-12-25)29-19-20-30(39-29)28-17-13-26(14-18-28)24-34(43)32-10-8-22-41(32)36(45)47-38(4,5)6;17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h11-20,31-32,39H,7-10,21-24H2,1-6H3;1-10,19H,17-18H2/t31-,32-;/m0./s1/i/hD2
• InChIKey: KTGMNOYPFGKRGJ-NHBFMNQYSA-N
• XLogP: 10.88
• TPSA: 176.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The IUPAC name of 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate (CID 159234145) is 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate is [2H]n1c(-c2ccc(CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)ccc1-c1ccc(CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[2H]n1c(-c2ccc(N)cc2)ccc1-c1ccc(N)cc1.

What is the InChIKey of 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The InChIKey is KTGMNOYPFGKRGJ-NHBFMNQYSA-N. The full InChI is InChI=1S/C38H47N3O6.C16H15N3/c1-37(2,3)46-35(44)40-21-7-9-31(40)33(42)23-25-11-15-27(16-12-25)29-19-20-30(39-29)28-17-13-26(14-18-28)24-34(43)32-10-8-22-41(32)36(45)47-38(4,5)6;17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h11-20,31-32,39H,7-10,21-24H2,1-6H3;1-10,19H,17-18H2/t31-,32-;/m0./s1/i/hD2.

What are the key properties of 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate?

4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 893.14 g/mol, XLogP of 10.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159234145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).