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

C54H59N11O7 — CID 127048587

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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)OC(c2cccc(-c4ccc(N)nc4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C54H59N11O7/c1-29(2)46(61-53(68)70-5)50(66)63-20-8-12-41(63)48-57-27-38(59-48)32-15-18-40-36(23-32)24-43-37-17-14-33(25-44(37)72-52(65(40)43)34-11-7-10-31(22-34)35-16-19-45(55)56-26-35)39-28-58-49(60-39)42-13-9-21-64(42)51(67)47(30(3)4)62-54(69)71-6/h7,10-11,14-19,22-30,41-42,46-47,52H,8-9,12-13,20-21H2,1-6H3,(H2,55,56)(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t41-,42-,46-,47-,52?/m0/s1
InChIKeySORKJXZYSDOUJE-PFHKGJDSSA-N
MW974.14 g/mol
LogP8.76
Rot. Bonds12

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127048587) has the molecular formula C54H59N11O7 and a molecular weight of 974.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127048587
Molecular FormulaC54H59N11O7
Molecular Weight974.14 g/mol
Exact Mass973.46
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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)OC(c2cccc(-c4ccc(N)nc4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C54H59N11O7/c1-29(2)46(61-53(68)70-5)50(66)63-20-8-12-41(63)48-57-27-38(59-48)32-15-18-40-36(23-32)24-43-37-17-14-33(25-44(37)72-52(65(40)43)34-11-7-10-31(22-34)35-16-19-45(55)56-26-35)39-28-58-49(60-39)42-13-9-21-64(42)51(67)47(30(3)4)62-54(69)71-6/h7,10-11,14-19,22-30,41-42,46-47,52H,8-9,12-13,20-21H2,1-6H3,(H2,55,56)(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t41-,42-,46-,47-,52?/m0/s1
InChIKeySORKJXZYSDOUJE-PFHKGJDSSA-N
XLogP8.76
TPSA227.71 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.14
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127048587) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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)OC(c2cccc(-c4ccc(N)nc4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SORKJXZYSDOUJE-PFHKGJDSSA-N. The full InChI is InChI=1S/C54H59N11O7/c1-29(2)46(61-53(68)70-5)50(66)63-20-8-12-41(63)48-57-27-38(59-48)32-15-18-40-36(23-32)24-43-37-17-14-33(25-44(37)72-52(65(40)43)34-11-7-10-31(22-34)35-16-19-45(55)56-26-35)39-28-58-49(60-39)42-13-9-21-64(42)51(67)47(30(3)4)62-54(69)71-6/h7,10-11,14-19,22-30,41-42,46-47,52H,8-9,12-13,20-21H2,1-6H3,(H2,55,56)(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t41-,42-,46-,47-,52?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 974.14 g/mol, XLogP of 8.76, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(6-amino-3-pyridinyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127048587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).