benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C46H39N5O7 — CID 10557142

IUPACbenzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H39N5O7/c52-41(27-47-46(56)57-29-38-36-22-12-10-20-34(36)35-21-11-13-23-37(35)38)51-28-33(50-25-24-40(49-45(50)55)48-43(53)32-18-8-3-9-19-32)26-39(51)44(54)58-42(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-25,33,38-39,42H,26-29H2,(H,47,56)(H,48,49,53,55)/t33-,39-/m1/s1
InChIKeyVJQAUYLCHXETJW-UOSBZTQKSA-N
MW773.85 g/mol
LogP6.51
Rot. Bonds11

About benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 10557142) has the molecular formula C46H39N5O7 and a molecular weight of 773.85 g/mol. Its IUPAC name is benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID10557142
Molecular FormulaC46H39N5O7
Molecular Weight773.85 g/mol
Exact Mass773.28
IUPAC Namebenzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H39N5O7/c52-41(27-47-46(56)57-29-38-36-22-12-10-20-34(36)35-21-11-13-23-37(35)38)51-28-33(50-25-24-40(49-45(50)55)48-43(53)32-18-8-3-9-19-32)26-39(51)44(54)58-42(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-25,33,38-39,42H,26-29H2,(H,47,56)(H,48,49,53,55)/t33-,39-/m1/s1
InChIKeyVJQAUYLCHXETJW-UOSBZTQKSA-N
XLogP6.51
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.85
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10747851
(2,3,4,5,6-pentafluorophenyl) (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10605262
9H-fluoren-9-ylmethyl N-(1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 21338103
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 21303828
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
9H-fluoren-9-ylmethyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 2477112
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 10557142) is benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is O=C(NCC(=O)N1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VJQAUYLCHXETJW-UOSBZTQKSA-N. The full InChI is InChI=1S/C46H39N5O7/c52-41(27-47-46(56)57-29-38-36-22-12-10-20-34(36)35-21-11-13-23-37(35)38)51-28-33(50-25-24-40(49-45(50)55)48-43(53)32-18-8-3-9-19-32)26-39(51)44(54)58-42(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-25,33,38-39,42H,26-29H2,(H,47,56)(H,48,49,53,55)/t33-,39-/m1/s1.
What are the key properties of benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 773.85 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10557142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).