tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H56N8O7 — CID 129108522

About tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108522) has the molecular formula C48H56N8O7 and a molecular weight of 857.02 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108522
• Molecular Formula: C48H56N8O7
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.43
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)[C@H](NO)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
• InChI: InChI=1S/C48H56N8O7/c1-25(2)41(54-60)45(57)55-21-26(3)13-35(55)43-49-19-33(51-43)29-15-31-23-62-38-18-30(16-32-24-61-37(17-29)39(31)40(32)38)34-20-50-44(52-34)36-14-27(4)22-56(36)46(58)42(28-11-9-8-10-12-28)53-47(59)63-48(5,6)7/h8-12,15-20,25-27,35-36,41-42,54,60H,13-14,21-24H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)/t26-,27-,35-,36-,41-,42+/m0/s1
• InChIKey: RQWLBVIRTFYQIP-HATOFZBRSA-N
• XLogP: 8.01
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108522) is tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)[C@H](NO)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is RQWLBVIRTFYQIP-HATOFZBRSA-N. The full InChI is InChI=1S/C48H56N8O7/c1-25(2)41(54-60)45(57)55-21-26(3)13-35(55)43-49-19-33(51-43)29-15-31-23-62-38-18-30(16-32-24-61-37(17-29)39(31)40(32)38)34-20-50-44(52-34)36-14-27(4)22-56(36)46(58)42(28-11-9-8-10-12-28)53-47(59)63-48(5,6)7/h8-12,15-20,25-27,35-36,41-42,54,60H,13-14,21-24H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)/t26-,27-,35-,36-,41-,42+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 8.01, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).