tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate

C38H48N6O7 — CID 77398388

About tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate

tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate (PubChem CID 77398388) has the molecular formula C38H48N6O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
• PubChem CID: 77398388
• Molecular Formula: C38H48N6O7
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.36
• IUPAC Name: tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4cc(NC(=O)OC(C)(C)C)ccc4n3C(=O)OC(C)(C)C)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H48N6O7/c1-22(2)31(42-34(46)49-9)33(45)43-18-10-11-29(43)32-39-21-27(41-32)23-12-14-24(15-13-23)30-20-25-19-26(40-35(47)50-37(3,4)5)16-17-28(25)44(30)36(48)51-38(6,7)8/h12-17,19-22,29,31H,10-11,18H2,1-9H3,(H,39,41)(H,40,47)(H,42,46)
• InChIKey: FBYNPIZPXXEHRG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 156.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate (CID 77398388) is tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4cc(NC(=O)OC(C)(C)C)ccc4n3C(=O)OC(C)(C)C)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?

The InChIKey is FBYNPIZPXXEHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O7/c1-22(2)31(42-34(46)49-9)33(45)43-18-10-11-29(43)32-39-21-27(41-32)23-12-14-24(15-13-23)30-20-25-19-26(40-35(47)50-37(3,4)5)16-17-28(25)44(30)36(48)51-38(6,7)8/h12-17,19-22,29,31H,10-11,18H2,1-9H3,(H,39,41)(H,40,47)(H,42,46).

What are the key properties of tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?

tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate has a molecular weight of 700.84 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate is sourced from PubChem (CID 77398388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).