methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C53H55F2N9O8S — CID 76955734

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc(F)c3-2)[nH]1)C(C)(C)F
InChIInChI=1S/C53H55F2N9O8S/c1-53(2,55)45(61-52(68)70-4)49(66)63-18-8-11-38(63)47-56-26-34(58-47)29-13-14-36-32(21-29)23-39-43-33(54)22-31(24-40(43)72-50(64(36)39)42-25-30-9-5-6-12-41(30)73-42)35-27-57-46(59-35)37-10-7-17-62(37)48(65)44(60-51(67)69-3)28-15-19-71-20-16-28/h5-6,9,12-14,21-28,37-38,44-45,50H,7-8,10-11,15-20H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,44-,45?,50?/m0/s1
InChIKeyRLEQDLHWGGQPQR-YMHZXSSJSA-N
MW1016.14 g/mol
LogP9.33
Rot. Bonds11

About methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 76955734) has the molecular formula C53H55F2N9O8S and a molecular weight of 1016.14 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID76955734
Molecular FormulaC53H55F2N9O8S
Molecular Weight1016.14 g/mol
Exact Mass1015.39
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc(F)c3-2)[nH]1)C(C)(C)F
InChIInChI=1S/C53H55F2N9O8S/c1-53(2,55)45(61-52(68)70-4)49(66)63-18-8-11-38(63)47-56-26-34(58-47)29-13-14-36-32(21-29)23-39-43-33(54)22-31(24-40(43)72-50(64(36)39)42-25-30-9-5-6-12-41(30)73-42)35-27-57-46(59-35)37-10-7-17-62(37)48(65)44(60-51(67)69-3)28-15-19-71-20-16-28/h5-6,9,12-14,21-28,37-38,44-45,50H,7-8,10-11,15-20H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,44-,45?,50?/m0/s1
InChIKeyRLEQDLHWGGQPQR-YMHZXSSJSA-N
XLogP9.33
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.14
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 76955734) is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc(F)c3-2)[nH]1)C(C)(C)F.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is RLEQDLHWGGQPQR-YMHZXSSJSA-N. The full InChI is InChI=1S/C53H55F2N9O8S/c1-53(2,55)45(61-52(68)70-4)49(66)63-18-8-11-38(63)47-56-26-34(58-47)29-13-14-36-32(21-29)23-39-43-33(54)22-31(24-40(43)72-50(64(36)39)42-25-30-9-5-6-12-41(30)73-42)35-27-57-46(59-35)37-10-7-17-62(37)48(65)44(60-51(67)69-3)28-15-19-71-20-16-28/h5-6,9,12-14,21-28,37-38,44-45,50H,7-8,10-11,15-20H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,44-,45?,50?/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1016.14 g/mol, XLogP of 9.33, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 76955734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).