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

C50H57N9O7 — CID 155537960

IUPACmethyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C50H57N9O7/c1-7-29(4)43(56-50(63)65-6)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-17-19-34-40-24-33-23-31(18-20-37(33)59(40)48(66-41(34)25-32)30-13-9-8-10-14-30)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(2)3)55-49(62)64-5/h8-10,13-14,17-20,23-29,38-39,42-43,48H,7,11-12,15-16,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t29-,38-,39-,42-,43-,48-/m0/s1
InChIKeyYNRVGBPJPQAUKF-BQVMCWJKSA-N
MW896.06 g/mol
LogP8.51
Rot. Bonds12

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

methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155537960) has the molecular formula C50H57N9O7 and a molecular weight of 896.06 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID155537960
Molecular FormulaC50H57N9O7
Molecular Weight896.06 g/mol
Exact Mass895.44
IUPAC Namemethyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C50H57N9O7/c1-7-29(4)43(56-50(63)65-6)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-17-19-34-40-24-33-23-31(18-20-37(33)59(40)48(66-41(34)25-32)30-13-9-8-10-14-30)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(2)3)55-49(62)64-5/h8-10,13-14,17-20,23-29,38-39,42-43,48H,7,11-12,15-16,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t29-,38-,39-,42-,43-,48-/m0/s1
InChIKeyYNRVGBPJPQAUKF-BQVMCWJKSA-N
XLogP8.51
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.06
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 155537960) is methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1.
What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YNRVGBPJPQAUKF-BQVMCWJKSA-N. The full InChI is InChI=1S/C50H57N9O7/c1-7-29(4)43(56-50(63)65-6)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-17-19-34-40-24-33-23-31(18-20-37(33)59(40)48(66-41(34)25-32)30-13-9-8-10-14-30)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(2)3)55-49(62)64-5/h8-10,13-14,17-20,23-29,38-39,42-43,48H,7,11-12,15-16,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t29-,38-,39-,42-,43-,48-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 896.06 g/mol, XLogP of 8.51, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155537960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).