methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate

C53H63N9O8 — CID 163978999

About methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate

methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate (PubChem CID 163978999) has the molecular formula C53H63N9O8 and a molecular weight of 954.14 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate
• PubChem CID: 163978999
• Molecular Formula: C53H63N9O8
• Molecular Weight: 954.14 g/mol
• Exact Mass: 953.48
• IUPAC Name: methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate
• SMILES: COC(=O)N=CC(C(=O)N1CCC[C@H]1C1NC=C(c2ccc3c(c2)OCn2c-3c(CCc3cccc(OC)c3)c3cc(-c4ncc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)N1)C(C)C
• InChI: InChI=1S/C53H63N9O8/c1-30(2)39(26-56-52(65)68-6)50(63)61-22-10-14-44(61)49-55-27-40(57-49)33-16-19-37-45(25-33)70-29-62-42-20-17-34(24-38(42)36(47(37)62)18-15-32-11-8-12-35(23-32)67-5)48-54-28-41(58-48)43-13-9-21-60(43)51(64)46(31(3)4)59-53(66)69-7/h8,11-12,16-17,19-20,23-28,30-31,39,43-44,46,49,55,57H,9-10,13-15,18,21-22,29H2,1-7H3,(H,54,58)(H,59,66)/t39?,43-,44-,46?,49?/m0/s1
• InChIKey: SWSAVIRZMXTGFS-QLWDLYDXSA-N
• XLogP: 7.80
• TPSA: 193.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.14
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate (CID 163978999) is methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate is COC(=O)N=CC(C(=O)N1CCC[C@H]1C1NC=C(c2ccc3c(c2)OCn2c-3c(CCc3cccc(OC)c3)c3cc(-c4ncc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)N1)C(C)C.

What is the InChIKey of methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The InChIKey is SWSAVIRZMXTGFS-QLWDLYDXSA-N. The full InChI is InChI=1S/C53H63N9O8/c1-30(2)39(26-56-52(65)68-6)50(63)61-22-10-14-44(61)49-55-27-40(57-49)33-16-19-37-45(25-33)70-29-62-42-20-17-34(24-38(42)36(47(37)62)18-15-32-11-8-12-35(23-32)67-5)48-54-28-41(58-48)43-13-9-21-60(43)51(64)46(31(3)4)59-53(66)69-7/h8,11-12,16-17,19-20,23-28,30-31,39,43-44,46,49,55,57H,9-10,13-15,18,21-22,29H2,1-7H3,(H,54,58)(H,59,66)/t39?,43-,44-,46?,49?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate has a molecular weight of 954.14 g/mol, XLogP of 7.80, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[4-[10-[5-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-[2-(3-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate is sourced from PubChem (CID 163978999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).