benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C47H40N4O8 — CID 10747851

IUPACbenzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCc1cn([C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C47H40N4O8/c1-30-27-49(47(57)51(43(30)53)44(54)33-19-9-4-10-20-33)34-25-40(45(55)59-42(31-15-5-2-6-16-31)32-17-7-3-8-18-32)50(28-34)41(52)26-48-46(56)58-29-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39/h2-24,27,34,39-40,42H,25-26,28-29H2,1H3,(H,48,56)/t34-,40+/m0/s1
InChIKeyMYHJSGKYJVOZQL-ROUMXBAISA-N
MW788.86 g/mol
LogP6.02
Rot. Bonds10

About benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 10747851) has the molecular formula C47H40N4O8 and a molecular weight of 788.86 g/mol. Its IUPAC name is benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID10747851
Molecular FormulaC47H40N4O8
Molecular Weight788.86 g/mol
Exact Mass788.28
IUPAC Namebenzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCc1cn([C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C47H40N4O8/c1-30-27-49(47(57)51(43(30)53)44(54)33-19-9-4-10-20-33)34-25-40(45(55)59-42(31-15-5-2-6-16-31)32-17-7-3-8-18-32)50(28-34)41(52)26-48-46(56)58-29-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39/h2-24,27,34,39-40,42H,25-26,28-29H2,1H3,(H,48,56)/t34-,40+/m0/s1
InChIKeyMYHJSGKYJVOZQL-ROUMXBAISA-N
XLogP6.02
TPSA146.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
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CID 10605262
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
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CID 155821553
tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of 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) is benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is Cc1cn([C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is MYHJSGKYJVOZQL-ROUMXBAISA-N. The full InChI is InChI=1S/C47H40N4O8/c1-30-27-49(47(57)51(43(30)53)44(54)33-19-9-4-10-20-33)34-25-40(45(55)59-42(31-15-5-2-6-16-31)32-17-7-3-8-18-32)50(28-34)41(52)26-48-46(56)58-29-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39/h2-24,27,34,39-40,42H,25-26,28-29H2,1H3,(H,48,56)/t34-,40+/m0/s1.
What are the key properties of benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 788.86 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10747851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).