tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate

C37H50N4O5 — CID 59823414

About tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate

tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate (PubChem CID 59823414) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate
• PubChem CID: 59823414
• Molecular Formula: C37H50N4O5
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.38
• IUPAC Name: tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate
• SMILES: CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cc(C(C)(C)C)n(CCCNC(=O)OC(C)(C)C)c3)cc2)cc1C#N
• InChI: InChI=1S/C37H50N4O5/c1-25(2)45-32-15-14-28(21-29(32)23-38)34(43)40-31(16-19-42)20-26-10-12-27(13-11-26)30-22-33(36(3,4)5)41(24-30)18-9-17-39-35(44)46-37(6,7)8/h10-15,21-22,24-25,31,42H,9,16-20H2,1-8H3,(H,39,44)(H,40,43)/t31-/m1/s1
• InChIKey: LJDDCQHAIVRYMI-WJOKGBTCSA-N
• XLogP: 6.75
• TPSA: 125.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate (CID 59823414) is tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate is CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cc(C(C)(C)C)n(CCCNC(=O)OC(C)(C)C)c3)cc2)cc1C#N.

What is the InChIKey of tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate?

The InChIKey is LJDDCQHAIVRYMI-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-25(2)45-32-15-14-28(21-29(32)23-38)34(43)40-31(16-19-42)20-26-10-12-27(13-11-26)30-22-33(36(3,4)5)41(24-30)18-9-17-39-35(44)46-37(6,7)8/h10-15,21-22,24-25,31,42H,9,16-20H2,1-8H3,(H,39,44)(H,40,43)/t31-/m1/s1.

What are the key properties of tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate?

tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate has a molecular weight of 630.83 g/mol, XLogP of 6.75, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate is sourced from PubChem (CID 59823414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).