methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C48H48N10O6 — CID 123244571

About methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123244571) has the molecular formula C48H48N10O6 and a molecular weight of 860.98 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 123244571
• Molecular Formula: C48H48N10O6
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.38
• IUPAC Name: methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc3cc(-c4ccc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)cn4)ccc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H48N10O6/c1-63-47(61)55-41(29-11-5-3-6-12-29)45(59)57-21-9-15-39(57)43-51-27-37(53-43)33-19-20-35(49-25-33)32-18-17-31-23-34(26-50-36(31)24-32)38-28-52-44(54-38)40-16-10-22-58(40)46(60)42(56-48(62)64-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,23-28,39-42,45,59H,9-10,15-16,21-22H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: XTNHEYOVOCWBBL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 203.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123244571) is methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc3cc(-c4ccc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)cn4)ccc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is XTNHEYOVOCWBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N10O6/c1-63-47(61)55-41(29-11-5-3-6-12-29)45(59)57-21-9-15-39(57)43-51-27-37(53-43)33-19-20-35(49-25-33)32-18-17-31-23-34(26-50-36(31)24-32)38-28-52-44(54-38)40-16-10-22-58(40)46(60)42(56-48(62)64-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,23-28,39-42,45,59H,9-10,15-16,21-22H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 860.98 g/mol, XLogP of 7.39, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-hydroxy-2-[2-[5-[6-[3-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123244571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).