methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H41F2N7O3 — CID 67682171

IUPACmethyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C
InChIInChI=1S/C38H41F2N7O3/c1-19(2)32(46-36(48)33(20(3)4)47-37(49)50-5)35-42-18-31(45-35)23-9-12-25-24-11-8-21(15-26(24)38(39,40)27(25)16-23)22-10-13-28-30(17-22)44-34(43-28)29-7-6-14-41-29/h8-13,15-20,29,32-33,41H,6-7,14H2,1-5H3,(H,42,45)(H,43,44)(H,46,48)(H,47,49)/t29-,32-,33-/m0/s1
InChIKeyLXPXKZDVZVPSBF-LENAEUCASA-N
MW681.79 g/mol
LogP7.36
Rot. Bonds9

About methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67682171) has the molecular formula C38H41F2N7O3 and a molecular weight of 681.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67682171
Molecular FormulaC38H41F2N7O3
Molecular Weight681.79 g/mol
Exact Mass681.32
IUPAC Namemethyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C
InChIInChI=1S/C38H41F2N7O3/c1-19(2)32(46-36(48)33(20(3)4)47-37(49)50-5)35-42-18-31(45-35)23-9-12-25-24-11-8-21(15-26(24)38(39,40)27(25)16-23)22-10-13-28-30(17-22)44-34(43-28)29-7-6-14-41-29/h8-13,15-20,29,32-33,41H,6-7,14H2,1-5H3,(H,42,45)(H,43,44)(H,46,48)(H,47,49)/t29-,32-,33-/m0/s1
InChIKeyLXPXKZDVZVPSBF-LENAEUCASA-N
XLogP7.36
TPSA136.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-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-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67682171) is methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LXPXKZDVZVPSBF-LENAEUCASA-N. The full InChI is InChI=1S/C38H41F2N7O3/c1-19(2)32(46-36(48)33(20(3)4)47-37(49)50-5)35-42-18-31(45-35)23-9-12-25-24-11-8-21(15-26(24)38(39,40)27(25)16-23)22-10-13-28-30(17-22)44-34(43-28)29-7-6-14-41-29/h8-13,15-20,29,32-33,41H,6-7,14H2,1-5H3,(H,42,45)(H,43,44)(H,46,48)(H,47,49)/t29-,32-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 681.79 g/mol, XLogP of 7.36, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1S)-1-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).