methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate

C57H58N10O9 — CID 141457709

About methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 141457709) has the molecular formula C57H58N10O9 and a molecular weight of 1027.15 g/mol. Its IUPAC name is methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 141457709
• Molecular Formula: C57H58N10O9
• Molecular Weight: 1027.15 g/mol
• Exact Mass: 1026.44
• IUPAC Name: methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)n1cccc1-c1ncc(-c2ccc3c(c2)O[C@@H](c2ccc(C(C)(C)C)cc2)n2nc(-c4ccc5nc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]c5c4)cc2-3)[nH]1)c1ccccc1
• InChI: InChI=1S/C57H58N10O9/c1-32(2)47(62-54(70)72-6)51(68)66-31-57(74-24-25-75-57)29-45(66)50-59-39-22-18-35(26-41(39)60-50)40-28-44-38-21-17-36(27-46(38)76-53(67(44)64-40)34-15-19-37(20-16-34)56(3,4)5)42-30-58-49(61-42)43-14-11-23-65(43)52(69)48(63-55(71)73-7)33-12-9-8-10-13-33/h8-23,26-28,30,32,45,47-48,53H,24-25,29,31H2,1-7H3,(H,58,61)(H,59,60)(H,62,70)(H,63,71)/t45-,47-,48-,53-/m0/s1
• InChIKey: VSRIDOMHZWUCIT-JVRIARDSSA-N
• XLogP: 9.32
• TPSA: 221.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.15
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 141457709) is methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)n1cccc1-c1ncc(-c2ccc3c(c2)O[C@@H](c2ccc(C(C)(C)C)cc2)n2nc(-c4ccc5nc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]c5c4)cc2-3)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VSRIDOMHZWUCIT-JVRIARDSSA-N. The full InChI is InChI=1S/C57H58N10O9/c1-32(2)47(62-54(70)72-6)51(68)66-31-57(74-24-25-75-57)29-45(66)50-59-39-22-18-35(26-41(39)60-50)40-28-44-38-21-17-36(27-46(38)76-53(67(44)64-40)34-15-19-37(20-16-34)56(3,4)5)42-30-58-49(61-42)43-14-11-23-65(43)52(69)48(63-55(71)73-7)33-12-9-8-10-13-33/h8-23,26-28,30,32,45,47-48,53H,24-25,29,31H2,1-7H3,(H,58,61)(H,59,60)(H,62,70)(H,63,71)/t45-,47-,48-,53-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1027.15 g/mol, XLogP of 9.32, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[2-[5-[(5S)-5-(4-tert-butylphenyl)-2-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-5H-pyrazolo[1,5-c][1,3]benzoxazin-8-yl]-1H-imidazol-2-yl]pyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 141457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).