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

C51H59N9O7 — CID 155569541

IUPACmethyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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@@H](C)CC)[nH]4)ccc32)[nH]1
InChIInChI=1S/C51H59N9O7/c1-7-29(3)43(56-50(63)65-5)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-19-21-38-34(24-32)25-41-35-20-18-33(26-42(35)67-49(60(38)41)31-14-10-9-11-15-31)37-28-53-46(55-37)40-17-13-23-59(40)48(62)44(30(4)8-2)57-51(64)66-6/h9-11,14-15,18-21,24-30,39-40,43-44,49H,7-8,12-13,16-17,22-23H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t29-,30-,39-,40-,43-,44-,49-/m0/s1
InChIKeyXPEAKNAKPPSRRT-GDKIZNIMSA-N
MW910.09 g/mol
LogP8.90
Rot. Bonds13

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

methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155569541) has the molecular formula C51H59N9O7 and a molecular weight of 910.09 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID155569541
Molecular FormulaC51H59N9O7
Molecular Weight910.09 g/mol
Exact Mass909.45
IUPAC Namemethyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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@@H](C)CC)[nH]4)ccc32)[nH]1
InChIInChI=1S/C51H59N9O7/c1-7-29(3)43(56-50(63)65-5)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-19-21-38-34(24-32)25-41-35-20-18-33(26-42(35)67-49(60(38)41)31-14-10-9-11-15-31)37-28-53-46(55-37)40-17-13-23-59(40)48(62)44(30(4)8-2)57-51(64)66-6/h9-11,14-15,18-21,24-30,39-40,43-44,49H,7-8,12-13,16-17,22-23H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t29-,30-,39-,40-,43-,44-,49-/m0/s1
InChIKeyXPEAKNAKPPSRRT-GDKIZNIMSA-N
XLogP8.90
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.09
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 155569541) is methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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@@H](C)CC)[nH]4)ccc32)[nH]1.
What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XPEAKNAKPPSRRT-GDKIZNIMSA-N. The full InChI is InChI=1S/C51H59N9O7/c1-7-29(3)43(56-50(63)65-5)47(61)58-22-12-16-39(58)45-52-27-36(54-45)32-19-21-38-34(24-32)25-41-35-20-18-33(26-42(35)67-49(60(38)41)31-14-10-9-11-15-31)37-28-53-46(55-37)40-17-13-23-59(40)48(62)44(30(4)8-2)57-51(64)66-6/h9-11,14-15,18-21,24-30,39-40,43-44,49H,7-8,12-13,16-17,22-23H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t29-,30-,39-,40-,43-,44-,49-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 910.09 g/mol, XLogP of 8.90, 13 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)-3-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155569541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).