methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49N9O8 — CID 127043265

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)NC(=O)c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
InChIInChI=1S/C41H49N9O8/c1-21(2)33(47-40(54)56-5)38(52)49-15-7-9-29(49)35-42-19-27(44-35)23-12-14-31-26(17-23)46-37(51)25-13-11-24(18-32(25)58-31)28-20-43-36(45-28)30-10-8-16-50(30)39(53)34(22(3)4)48-41(55)57-6/h11-14,17-22,29-30,33-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)(H,47,54)(H,48,55)/t29-,30-,33-,34-/m0/s1
InChIKeyXPGFJSMJIGSHPX-ANFUHZJESA-N
MW795.90 g/mol
LogP5.91
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127043265) has the molecular formula C41H49N9O8 and a molecular weight of 795.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127043265
Molecular FormulaC41H49N9O8
Molecular Weight795.90 g/mol
Exact Mass795.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)NC(=O)c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
InChIInChI=1S/C41H49N9O8/c1-21(2)33(47-40(54)56-5)38(52)49-15-7-9-29(49)35-42-19-27(44-35)23-12-14-31-26(17-23)46-37(51)25-13-11-24(18-32(25)58-31)28-20-43-36(45-28)30-10-8-16-50(30)39(53)34(22(3)4)48-41(55)57-6/h11-14,17-22,29-30,33-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)(H,47,54)(H,48,55)/t29-,30-,33-,34-/m0/s1
InChIKeyXPGFJSMJIGSHPX-ANFUHZJESA-N
XLogP5.91
TPSA212.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.90
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127043265) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)NC(=O)c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XPGFJSMJIGSHPX-ANFUHZJESA-N. The full InChI is InChI=1S/C41H49N9O8/c1-21(2)33(47-40(54)56-5)38(52)49-15-7-9-29(49)35-42-19-27(44-35)23-12-14-31-26(17-23)46-37(51)25-13-11-24(18-32(25)58-31)28-20-43-36(45-28)30-10-8-16-50(30)39(53)34(22(3)4)48-41(55)57-6/h11-14,17-22,29-30,33-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)(H,47,54)(H,48,55)/t29-,30-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.90 g/mol, XLogP of 5.91, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127043265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).