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

C56H62FN7O9 — CID 158961569

IUPACmethyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc4c(c2)CCCO4)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C
InChIInChI=1S/C56H62FN7O9/c1-31(2)50(60-55(67)69-3)52(65)62-17-5-9-44(62)42-26-39(30-59-42)36-24-40(57)49-46-27-37-22-33(11-13-43(37)64(46)54(73-48(49)28-36)35-12-14-47-34(23-35)8-7-19-72-47)38-25-41(58-29-38)45-10-6-18-63(45)53(66)51(61-56(68)70-4)32-15-20-71-21-16-32/h11-14,22-24,27-32,44-45,50-51,54H,5-10,15-21,25-26H2,1-4H3,(H,60,67)(H,61,68)/t44-,45-,50-,51-,54?/m0/s1
InChIKeyJMRNOWQDYQZRNT-OWXBVQQPSA-N
MW996.15 g/mol
LogP8.60
Rot. Bonds11

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

methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 158961569) has the molecular formula C56H62FN7O9 and a molecular weight of 996.15 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID158961569
Molecular FormulaC56H62FN7O9
Molecular Weight996.15 g/mol
Exact Mass995.46
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc4c(c2)CCCO4)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C
InChIInChI=1S/C56H62FN7O9/c1-31(2)50(60-55(67)69-3)52(65)62-17-5-9-44(62)42-26-39(30-59-42)36-24-40(57)49-46-27-37-22-33(11-13-43(37)64(46)54(73-48(49)28-36)35-12-14-47-34(23-35)8-7-19-72-47)38-25-41(58-29-38)45-10-6-18-63(45)53(66)51(61-56(68)70-4)32-15-20-71-21-16-32/h11-14,22-24,27-32,44-45,50-51,54H,5-10,15-21,25-26H2,1-4H3,(H,60,67)(H,61,68)/t44-,45-,50-,51-,54?/m0/s1
InChIKeyJMRNOWQDYQZRNT-OWXBVQQPSA-N
XLogP8.60
TPSA174.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.15
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(1S)-2-[(2S)-2-[4-[6-(5-ethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 158634831
methyl N-[(1S)-2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 159836644
methyl N-[1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139292759
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-6-yl)-10-[2-[(2S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-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 139292512
methyl N-[(2S)-1-[(2S)-2-[4-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158225297
methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[4-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 157068265
methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157201811
methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
CID 158798719
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-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 139292546
methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 160935286
methyl N-[(1S)-2-[(2S)-2-[5-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 122527620
methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
CID 162120397

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 158961569) is methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc4c(c2)CCCO4)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is JMRNOWQDYQZRNT-OWXBVQQPSA-N. The full InChI is InChI=1S/C56H62FN7O9/c1-31(2)50(60-55(67)69-3)52(65)62-17-5-9-44(62)42-26-39(30-59-42)36-24-40(57)49-46-27-37-22-33(11-13-43(37)64(46)54(73-48(49)28-36)35-12-14-47-34(23-35)8-7-19-72-47)38-25-41(58-29-38)45-10-6-18-63(45)53(66)51(61-56(68)70-4)32-15-20-71-21-16-32/h11-14,22-24,27-32,44-45,50-51,54H,5-10,15-21,25-26H2,1-4H3,(H,60,67)(H,61,68)/t44-,45-,50-,51-,54?/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 996.15 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 158961569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).