methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H50F2N8O7 — CID 87945819

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C50H50F2N8O7/c1-65-48(63)57-42(28-8-4-3-5-9-28)46(61)59-20-6-10-40(59)44-53-27-39(56-44)32-13-16-34-33-15-12-30(24-35(33)50(51,52)36(34)25-32)31-14-17-37-38(26-31)55-45(54-37)41-11-7-21-60(41)47(62)43(58-49(64)66-2)29-18-22-67-23-19-29/h3-5,8-9,12-17,24-27,29,40-43H,6-7,10-11,18-23H2,1-2H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t40-,41-,42+,43?/m0/s1
InChIKeyTVJYHHCRRKDFBY-FGCLWUQASA-N
MW913.00 g/mol
LogP8.32
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 87945819) has the molecular formula C50H50F2N8O7 and a molecular weight of 913.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID87945819
Molecular FormulaC50H50F2N8O7
Molecular Weight913.00 g/mol
Exact Mass912.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C50H50F2N8O7/c1-65-48(63)57-42(28-8-4-3-5-9-28)46(61)59-20-6-10-40(59)44-53-27-39(56-44)32-13-16-34-33-15-12-30(24-35(33)50(51,52)36(34)25-32)31-14-17-37-38(26-31)55-45(54-37)41-11-7-21-60(41)47(62)43(58-49(64)66-2)29-18-22-67-23-19-29/h3-5,8-9,12-17,24-27,29,40-43H,6-7,10-11,18-23H2,1-2H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t40-,41-,42+,43?/m0/s1
InChIKeyTVJYHHCRRKDFBY-FGCLWUQASA-N
XLogP8.32
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.00
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 87945819) is methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is TVJYHHCRRKDFBY-FGCLWUQASA-N. The full InChI is InChI=1S/C50H50F2N8O7/c1-65-48(63)57-42(28-8-4-3-5-9-28)46(61)59-20-6-10-40(59)44-53-27-39(56-44)32-13-16-34-33-15-12-30(24-35(33)50(51,52)36(34)25-32)31-14-17-37-38(26-31)55-45(54-37)41-11-7-21-60(41)47(62)43(58-49(64)66-2)29-18-22-67-23-19-29/h3-5,8-9,12-17,24-27,29,40-43H,6-7,10-11,18-23H2,1-2H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t40-,41-,42+,43?/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 913.00 g/mol, XLogP of 8.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 87945819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).