tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C31H44N6O5 — CID 154405490

About tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 154405490) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 154405490
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CCCCCCn1cc(-c2noc([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)c2ccccc21
• InChI: InChI=1S/C31H44N6O5/c1-8-9-10-13-18-36-20-22(21-15-11-12-16-23(21)36)25-32-26(42-35-25)24-17-14-19-37(24)27(33-28(38)40-30(2,3)4)34-29(39)41-31(5,6)7/h11-12,15-16,20,24H,8-10,13-14,17-19H2,1-7H3,(H,33,34,38,39)/t24-/m0/s1
• InChIKey: IZJYNAKKDBSIJB-DEOSSOPVSA-N
• XLogP: 7.22
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 154405490) is tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCn1cc(-c2noc([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)c2ccccc21.

What is the InChIKey of tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is IZJYNAKKDBSIJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-8-9-10-13-18-36-20-22(21-15-11-12-16-23(21)36)25-32-26(42-35-25)24-17-14-19-37(24)27(33-28(38)40-30(2,3)4)34-29(39)41-31(5,6)7/h11-12,15-16,20,24H,8-10,13-14,17-19H2,1-7H3,(H,33,34,38,39)/t24-/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 580.73 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-2-[3-(1-hexylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 154405490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).