methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H59F2N9O5S — CID 122527627

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc(C)c(C)s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1
InChIInChI=1S/C54H59F2N9O5S/c1-8-62(9-2)48(32-13-11-10-12-14-32)52(67)64-28-37(56)24-44(64)50-57-25-39(59-50)33-16-18-41-35(20-33)21-42-38-17-15-34(22-45(38)70-53(65(41)42)46-19-30(5)31(6)71-46)40-26-58-49(60-40)43-23-36(55)27-63(43)51(66)47(29(3)4)61-54(68)69-7/h10-22,25-26,29,36-37,43-44,47-48,53H,8-9,23-24,27-28H2,1-7H3,(H,57,59)(H,58,60)(H,61,68)/t36-,37-,43+,44+,47+,48-,53?/m1/s1
InChIKeyUIAUANQZTVNLAU-GUJBYFIFSA-N
MW984.19 g/mol
LogP10.39
Rot. Bonds13

About methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122527627) has the molecular formula C54H59F2N9O5S and a molecular weight of 984.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122527627
Molecular FormulaC54H59F2N9O5S
Molecular Weight984.19 g/mol
Exact Mass983.43
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc(C)c(C)s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1
InChIInChI=1S/C54H59F2N9O5S/c1-8-62(9-2)48(32-13-11-10-12-14-32)52(67)64-28-37(56)24-44(64)50-57-25-39(59-50)33-16-18-41-35(20-33)21-42-38-17-15-34(22-45(38)70-53(65(41)42)46-19-30(5)31(6)71-46)40-26-58-49(60-40)43-23-36(55)27-63(43)51(66)47(29(3)4)61-54(68)69-7/h10-22,25-26,29,36-37,43-44,47-48,53H,8-9,23-24,27-28H2,1-7H3,(H,57,59)(H,58,60)(H,61,68)/t36-,37-,43+,44+,47+,48-,53?/m1/s1
InChIKeyUIAUANQZTVNLAU-GUJBYFIFSA-N
XLogP10.39
TPSA153.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.19
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-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,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122527627) is methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc(C)c(C)s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UIAUANQZTVNLAU-GUJBYFIFSA-N. The full InChI is InChI=1S/C54H59F2N9O5S/c1-8-62(9-2)48(32-13-11-10-12-14-32)52(67)64-28-37(56)24-44(64)50-57-25-39(59-50)33-16-18-41-35(20-33)21-42-38-17-15-34(22-45(38)70-53(65(41)42)46-19-30(5)31(6)71-46)40-26-58-49(60-40)43-23-36(55)27-63(43)51(66)47(29(3)4)61-54(68)69-7/h10-22,25-26,29,36-37,43-44,47-48,53H,8-9,23-24,27-28H2,1-7H3,(H,57,59)(H,58,60)(H,61,68)/t36-,37-,43+,44+,47+,48-,53?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 984.19 g/mol, XLogP of 10.39, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2-[5-[10-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5-dimethylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).