methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C52H63N9O7 — CID 123598218

About methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 123598218) has the molecular formula C52H63N9O7 and a molecular weight of 926.13 g/mol. Its IUPAC name is methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 123598218
• Molecular Formula: C52H63N9O7
• Molecular Weight: 926.13 g/mol
• Exact Mass: 925.49
• IUPAC Name: methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc3c(c2)cc2n3C(c3ccccc3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(CC)CC)[nH]4)ccc3-2)[nH]1
• InChI: InChI=1S/C52H63N9O7/c1-9-23-59(48(62)44(30(4)5)57-51(64)66-7)31(6)46-53-28-38(55-46)34-20-22-40-36(25-34)26-42-37-21-19-35(27-43(37)68-50(61(40)42)33-16-13-12-14-17-33)39-29-54-47(56-39)41-18-15-24-60(41)49(63)45(32(10-2)11-3)58-52(65)67-8/h12-14,16-17,19-22,25-32,41,44-45,50H,9-11,15,18,23-24H2,1-8H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)
• InChIKey: DJVZAAHDDIRJMZ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.13
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 123598218) is methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc3c(c2)cc2n3C(c3ccccc3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(CC)CC)[nH]4)ccc3-2)[nH]1.

What is the InChIKey of methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is DJVZAAHDDIRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N9O7/c1-9-23-59(48(62)44(30(4)5)57-51(64)66-7)31(6)46-53-28-38(55-46)34-20-22-40-36(25-34)26-42-37-21-19-35(27-43(37)68-50(61(40)42)33-16-13-12-14-17-33)39-29-54-47(56-39)41-18-15-24-60(41)49(63)45(32(10-2)11-3)58-52(65)67-8/h12-14,16-17,19-22,25-32,41,44-45,50H,9-11,15,18,23-24H2,1-8H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65).

What are the key properties of methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 926.13 g/mol, XLogP of 9.53, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).