methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C55H60FN9O8S — CID 90299556

IUPACmethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1
InChIInChI=1S/C55H60FN9O8S/c1-69-30-59-48(31-13-18-71-19-14-31)52(66)63-17-5-7-42(63)50-57-28-40(60-50)34-9-11-38-43-23-36-22-33(10-12-41(36)65(43)54(73-45(38)24-34)47-25-35-6-3-4-8-46(35)74-47)39-27-58-51(61-39)44-26-37(56)29-64(44)53(67)49(62-55(68)70-2)32-15-20-72-21-16-32/h3-4,6,8-12,22-25,27-28,31-32,37,42,44,48-49,54,59H,5,7,13-21,26,29-30H2,1-2H3,(H,57,60)(H,58,61)(H,62,68)/t37-,42+,44+,48+,49+,54?/m1/s1
InChIKeyDCDNLLFBUQIOCO-QJMMHUSTSA-N
MW1026.20 g/mol
LogP8.66
Rot. Bonds13

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

methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 90299556) has the molecular formula C55H60FN9O8S and a molecular weight of 1026.20 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID90299556
Molecular FormulaC55H60FN9O8S
Molecular Weight1026.20 g/mol
Exact Mass1025.43
IUPAC Namemethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1
InChIInChI=1S/C55H60FN9O8S/c1-69-30-59-48(31-13-18-71-19-14-31)52(66)63-17-5-7-42(63)50-57-28-40(60-50)34-9-11-38-43-23-36-22-33(10-12-41(36)65(43)54(73-45(38)24-34)47-25-35-6-3-4-8-46(35)74-47)39-27-58-51(61-39)44-26-37(56)29-64(44)53(67)49(62-55(68)70-2)32-15-20-72-21-16-32/h3-4,6,8-12,22-25,27-28,31-32,37,42,44,48-49,54,59H,5,7,13-21,26,29-30H2,1-2H3,(H,57,60)(H,58,61)(H,62,68)/t37-,42+,44+,48+,49+,54?/m1/s1
InChIKeyDCDNLLFBUQIOCO-QJMMHUSTSA-N
XLogP8.66
TPSA190.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.20
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-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,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 90299556) is methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is DCDNLLFBUQIOCO-QJMMHUSTSA-N. The full InChI is InChI=1S/C55H60FN9O8S/c1-69-30-59-48(31-13-18-71-19-14-31)52(66)63-17-5-7-42(63)50-57-28-40(60-50)34-9-11-38-43-23-36-22-33(10-12-41(36)65(43)54(73-45(38)24-34)47-25-35-6-3-4-8-46(35)74-47)39-27-58-51(61-39)44-26-37(56)29-64(44)53(67)49(62-55(68)70-2)32-15-20-72-21-16-32/h3-4,6,8-12,22-25,27-28,31-32,37,42,44,48-49,54,59H,5,7,13-21,26,29-30H2,1-2H3,(H,57,60)(H,58,61)(H,62,68)/t37-,42+,44+,48+,49+,54?/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1026.20 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxymethylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 90299556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).