tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate

C35H37N5O4 — CID 69296758

About tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate

tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate (PubChem CID 69296758) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate
• PubChem CID: 69296758
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(C(N)(CC2CC2CN2C(=O)c3ccccc3C2=O)[C@@H]2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C35H37N5O4/c1-34(2,3)44-33(43)40-28-16-7-6-15-27(28)38-32(40)35(36,26-14-8-10-21-11-9-17-37-29(21)26)19-22-18-23(22)20-39-30(41)24-12-4-5-13-25(24)31(39)42/h4-7,9,11-13,15-17,22-23,26H,8,10,14,18-20,36H2,1-3H3/t22?,23?,26-,35?/m1/s1
• InChIKey: RXIQZBVSUISIES-AJKLLHQSSA-N
• XLogP: 5.81
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate (CID 69296758) is tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(C(N)(CC2CC2CN2C(=O)c3ccccc3C2=O)[C@@H]2CCCc3cccnc32)nc2ccccc21.

What is the InChIKey of tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate?

The InChIKey is RXIQZBVSUISIES-AJKLLHQSSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-34(2,3)44-33(43)40-28-16-7-6-15-27(28)38-32(40)35(36,26-14-8-10-21-11-9-17-37-29(21)26)19-22-18-23(22)20-39-30(41)24-12-4-5-13-25(24)31(39)42/h4-7,9,11-13,15-17,22-23,26H,8,10,14,18-20,36H2,1-3H3/t22?,23?,26-,35?/m1/s1.

What are the key properties of tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate?

tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-amino-2-[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropyl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]ethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 69296758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).