methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H51FN9O7+ — CID 123942422

IUPACmethyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c4cc5cc(-c6cnc(C7CC(F)CN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5[n+]-4c(C)oc3c2)[nH]1)C(C)C
InChIInChI=1S/C44H50FN9O7/c1-22(2)37(50-43(57)59-6)41(55)52-14-8-9-33(52)39-46-20-31(48-39)26-10-12-29-34-16-27-15-25(11-13-32(27)54(34)24(5)61-36(29)17-26)30-19-47-40(49-30)35-18-28(45)21-53(35)42(56)38(23(3)4)51-44(58)60-7/h10-13,15-17,19-20,22-23,28,33,35,37-38H,8-9,14,18,21H2,1-7H3,(H3-,46,47,48,49,50,51,57,58)/p+1
InChIKeyMBVUYZZJBGGQSM-UHFFFAOYSA-O
MW836.95 g/mol
LogP6.43
Rot. Bonds10

About methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123942422) has the molecular formula C44H51FN9O7+ and a molecular weight of 836.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123942422
Molecular FormulaC44H51FN9O7+
Molecular Weight836.95 g/mol
Exact Mass836.39
IUPAC Namemethyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c4cc5cc(-c6cnc(C7CC(F)CN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5[n+]-4c(C)oc3c2)[nH]1)C(C)C
InChIInChI=1S/C44H50FN9O7/c1-22(2)37(50-43(57)59-6)41(55)52-14-8-9-33(52)39-46-20-31(48-39)26-10-12-29-34-16-27-15-25(11-13-32(27)54(34)24(5)61-36(29)17-26)30-19-47-40(49-30)35-18-28(45)21-53(35)42(56)38(23(3)4)51-44(58)60-7/h10-13,15-17,19-20,22-23,28,33,35,37-38H,8-9,14,18,21H2,1-7H3,(H3-,46,47,48,49,50,51,57,58)/p+1
InChIKeyMBVUYZZJBGGQSM-UHFFFAOYSA-O
XLogP6.43
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-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-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123942422) is methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c4cc5cc(-c6cnc(C7CC(F)CN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5[n+]-4c(C)oc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MBVUYZZJBGGQSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50FN9O7/c1-22(2)37(50-43(57)59-6)41(55)52-14-8-9-33(52)39-46-20-31(48-39)26-10-12-29-34-16-27-15-25(11-13-32(27)54(34)24(5)61-36(29)17-26)30-19-47-40(49-30)35-18-28(45)21-53(35)42(56)38(23(3)4)51-44(58)60-7/h10-13,15-17,19-20,22-23,28,33,35,37-38H,8-9,14,18,21H2,1-7H3,(H3-,46,47,48,49,50,51,57,58)/p+1.
What are the key properties of methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.95 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c][1,3]benzoxazin-7-ium-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).