tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate

C50H60N8O6 — CID 123429352

About tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate (PubChem CID 123429352) has the molecular formula C50H60N8O6 and a molecular weight of 869.08 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate
• PubChem CID: 123429352
• Molecular Formula: C50H60N8O6
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.46
• IUPAC Name: tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(CCCCNC(=O)C(NC(=O)OC(C)(C)C)C6C=CC=CC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C50H60N8O6/c1-31(2)43(56-48(61)63-6)47(60)58-26-12-15-41(58)45-53-30-40(55-45)38-24-23-36-27-35(21-22-37(36)28-38)32-17-19-33(20-18-32)39-29-52-42(54-39)16-10-11-25-51-46(59)44(34-13-8-7-9-14-34)57-49(62)64-50(3,4)5/h7-9,13,17-24,27-31,34,41,43-44H,10-12,14-16,25-26H2,1-6H3,(H,51,59)(H,52,54)(H,53,55)(H,56,61)(H,57,62)
• InChIKey: WGHXOPKOQNIIET-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate (CID 123429352) is tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(CCCCNC(=O)C(NC(=O)OC(C)(C)C)C6C=CC=CC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate?

The InChIKey is WGHXOPKOQNIIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N8O6/c1-31(2)43(56-48(61)63-6)47(60)58-26-12-15-41(58)45-53-30-40(55-45)38-24-23-36-27-35(21-22-37(36)28-38)32-17-19-33(20-18-32)39-29-52-42(54-39)16-10-11-25-51-46(59)44(34-13-8-7-9-14-34)57-49(62)64-50(3,4)5/h7-9,13,17-24,27-31,34,41,43-44H,10-12,14-16,25-26H2,1-6H3,(H,51,59)(H,52,54)(H,53,55)(H,56,61)(H,57,62).

What are the key properties of tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate?

tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate has a molecular weight of 869.08 g/mol, XLogP of 8.80, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).