methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C45H43FN6O3 — CID 91376233

IUPACmethyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@]1(C(=O)Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccc(F)cc2)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H43FN6O3/c1-55-44(54)52-25-7-23-45(52,41-36-10-4-2-8-34(36)35-9-3-5-11-37(35)41)43(53)48-32-18-13-29(14-19-32)27-51(33-20-16-31(46)17-21-33)28-30-15-22-38-40(26-30)50-42(49-38)39-12-6-24-47-39/h2-5,8-11,13-22,26,39,41,47H,6-7,12,23-25,27-28H2,1H3,(H,48,53)(H,49,50)/t39-,45-/m0/s1
InChIKeyDONHTDBMLKNORL-FMZWIXTRSA-N
MW734.88 g/mol
LogP8.69
Rot. Bonds9

About methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91376233) has the molecular formula C45H43FN6O3 and a molecular weight of 734.88 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91376233
Molecular FormulaC45H43FN6O3
Molecular Weight734.88 g/mol
Exact Mass734.34
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@]1(C(=O)Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccc(F)cc2)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H43FN6O3/c1-55-44(54)52-25-7-23-45(52,41-36-10-4-2-8-34(36)35-9-3-5-11-37(35)41)43(53)48-32-18-13-29(14-19-32)27-51(33-20-16-31(46)17-21-33)28-30-15-22-38-40(26-30)50-42(49-38)39-12-6-24-47-39/h2-5,8-11,13-22,26,39,41,47H,6-7,12,23-25,27-28H2,1H3,(H,48,53)(H,49,50)/t39-,45-/m0/s1
InChIKeyDONHTDBMLKNORL-FMZWIXTRSA-N
XLogP8.69
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 91376233) is methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@]1(C(=O)Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccc(F)cc2)cc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DONHTDBMLKNORL-FMZWIXTRSA-N. The full InChI is InChI=1S/C45H43FN6O3/c1-55-44(54)52-25-7-23-45(52,41-36-10-4-2-8-34(36)35-9-3-5-11-37(35)41)43(53)48-32-18-13-29(14-19-32)27-51(33-20-16-31(46)17-21-33)28-30-15-22-38-40(26-30)50-42(49-38)39-12-6-24-47-39/h2-5,8-11,13-22,26,39,41,47H,6-7,12,23-25,27-28H2,1H3,(H,48,53)(H,49,50)/t39-,45-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 734.88 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91376233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).