methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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

C55H58FN9O9S — CID 90299555

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)N[C@H](C(=O)N1C[C@@H](F)C[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3-2)[nH]1)C1CCOCC1
InChIInChI=1S/C55H58FN9O9S/c1-70-54(68)61-47(30-13-18-72-19-14-30)51(66)63-17-5-7-41(63)49-57-28-39(59-49)33-9-11-37-42-23-35-22-32(10-12-40(35)65(42)53(74-44(37)24-33)46-25-34-6-3-4-8-45(34)75-46)38-27-58-50(60-38)43-26-36(56)29-64(43)52(67)48(62-55(69)71-2)31-15-20-73-21-16-31/h3-4,6,8-12,22-25,27-28,30-31,36,41,43,47-48,53H,5,7,13-21,26,29H2,1-2H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t36-,41-,43+,47-,48-,53?/m0/s1
InChIKeyKOFIAYOXAVLFEC-NJYVUZTCSA-N
MW1040.19 g/mol
LogP8.82
Rot. Bonds11

About methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 90299555) has the molecular formula C55H58FN9O9S and a molecular weight of 1040.19 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 CID90299555
Molecular FormulaC55H58FN9O9S
Molecular Weight1040.19 g/mol
Exact Mass1039.41
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)N[C@H](C(=O)N1C[C@@H](F)C[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3-2)[nH]1)C1CCOCC1
InChIInChI=1S/C55H58FN9O9S/c1-70-54(68)61-47(30-13-18-72-19-14-30)51(66)63-17-5-7-41(63)49-57-28-39(59-49)33-9-11-37-42-23-35-22-32(10-12-40(35)65(42)53(74-44(37)24-33)46-25-34-6-3-4-8-45(34)75-46)38-27-58-50(60-38)43-26-36(56)29-64(43)52(67)48(62-55(69)71-2)31-15-20-73-21-16-31/h3-4,6,8-12,22-25,27-28,30-31,36,41,43,47-48,53H,5,7,13-21,26,29H2,1-2H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t36-,41-,43+,47-,48-,53?/m0/s1
InChIKeyKOFIAYOXAVLFEC-NJYVUZTCSA-N
XLogP8.82
TPSA207.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.19
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 90299555) is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)N[C@H](C(=O)N1C[C@@H](F)C[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3-2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 KOFIAYOXAVLFEC-NJYVUZTCSA-N. The full InChI is InChI=1S/C55H58FN9O9S/c1-70-54(68)61-47(30-13-18-72-19-14-30)51(66)63-17-5-7-41(63)49-57-28-39(59-49)33-9-11-37-42-23-35-22-32(10-12-40(35)65(42)53(74-44(37)24-33)46-25-34-6-3-4-8-45(34)75-46)38-27-58-50(60-38)43-26-36(56)29-64(43)52(67)48(62-55(69)71-2)31-15-20-73-21-16-31/h3-4,6,8-12,22-25,27-28,30-31,36,41,43,47-48,53H,5,7,13-21,26,29H2,1-2H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t36-,41-,43+,47-,48-,53?/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 1040.19 g/mol, XLogP of 8.82, 11 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)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2R,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 90299555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).