methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate

C53H56FN9O8S — CID 122527619

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[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)C(C)C
InChIInChI=1S/C53H56FN9O8S/c1-28(2)45(59-52(66)68-3)49(64)61-17-7-9-39(61)47-55-26-37(57-47)31-11-13-35-40-21-33-20-30(12-14-38(33)63(40)51(71-42(35)22-31)44-23-32-8-5-6-10-43(32)72-44)36-25-56-48(58-36)41-24-34(54)27-62(41)50(65)46(60-53(67)69-4)29-15-18-70-19-16-29/h5-6,8,10-14,20-23,25-26,28-29,34,39,41,45-46,51H,7,9,15-19,24,27H2,1-4H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t34-,39+,41+,45+,46+,51?/m1/s1
InChIKeyHTLYZPYVWLLNHP-MJWNNXRMSA-N
MW998.15 g/mol
LogP9.05
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122527619) has the molecular formula C53H56FN9O8S and a molecular weight of 998.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122527619
Molecular FormulaC53H56FN9O8S
Molecular Weight998.15 g/mol
Exact Mass997.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[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)C(C)C
InChIInChI=1S/C53H56FN9O8S/c1-28(2)45(59-52(66)68-3)49(64)61-17-7-9-39(61)47-55-26-37(57-47)31-11-13-35-40-21-33-20-30(12-14-38(33)63(40)51(71-42(35)22-31)44-23-32-8-5-6-10-43(32)72-44)36-25-56-48(58-36)41-24-34(54)27-62(41)50(65)46(60-53(67)69-4)29-15-18-70-19-16-29/h5-6,8,10-14,20-23,25-26,28-29,34,39,41,45-46,51H,7,9,15-19,24,27H2,1-4H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t34-,39+,41+,45+,46+,51?/m1/s1
InChIKeyHTLYZPYVWLLNHP-MJWNNXRMSA-N
XLogP9.05
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.15
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122527619) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[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)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HTLYZPYVWLLNHP-MJWNNXRMSA-N. The full InChI is InChI=1S/C53H56FN9O8S/c1-28(2)45(59-52(66)68-3)49(64)61-17-7-9-39(61)47-55-26-37(57-47)31-11-13-35-40-21-33-20-30(12-14-38(33)63(40)51(71-42(35)22-31)44-23-32-8-5-6-10-43(32)72-44)36-25-56-48(58-36)41-24-34(54)27-62(41)50(65)46(60-53(67)69-4)29-15-18-70-19-16-29/h5-6,8,10-14,20-23,25-26,28-29,34,39,41,45-46,51H,7,9,15-19,24,27H2,1-4H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t34-,39+,41+,45+,46+,51?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 998.15 g/mol, XLogP of 9.05, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).