[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H52FN9O7 — CID 66833077

IUPAC[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C44H52FN9O7/c1-22(2)36(50-43(57)60-7)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51(6)44(58)59/h12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,58,59)/t24?,32-,33-,36-,37-/m0/s1
InChIKeyYJHGUHPZXOLIHI-ZLNZDXAUSA-N
MW837.95 g/mol
LogP7.48
Rot. Bonds10

About [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 66833077) has the molecular formula C44H52FN9O7 and a molecular weight of 837.95 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID66833077
Molecular FormulaC44H52FN9O7
Molecular Weight837.95 g/mol
Exact Mass837.40
IUPAC Name[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C44H52FN9O7/c1-22(2)36(50-43(57)60-7)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51(6)44(58)59/h12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,58,59)/t24?,32-,33-,36-,37-/m0/s1
InChIKeyYJHGUHPZXOLIHI-ZLNZDXAUSA-N
XLogP7.48
TPSA191.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.95
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 66833077) is [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)ccc3-2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is YJHGUHPZXOLIHI-ZLNZDXAUSA-N. The full InChI is InChI=1S/C44H52FN9O7/c1-22(2)36(50-43(57)60-7)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51(6)44(58)59/h12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,58,59)/t24?,32-,33-,36-,37-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 837.95 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66833077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).