(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

C52H54F2N6O6 — CID 145434363

IUPAC(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](C(=O)NCCc4ccc(F)cc4)[C@@H](C(=O)NCCc4ccc(F)cc4)C3)cc2)C[C@@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C52H54F2N6O6/c53-41-19-11-37(12-20-41)25-29-57-49(63)45-33-60(34-46(45)50(64)58-30-26-38-13-21-42(54)22-14-38)52(66)40-17-15-39(16-18-40)51(65)59-31-43(47(61)55-27-23-35-7-3-1-4-8-35)44(32-59)48(62)56-28-24-36-9-5-2-6-10-36/h1-22,43-46H,23-34H2,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t43-,44-,45-,46-/m0/s1
InChIKeyGNOTWEZWWUEGAG-AXYJRABVSA-N
MW897.04 g/mol
LogP4.78
Rot. Bonds18

About (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (PubChem CID 145434363) has the molecular formula C52H54F2N6O6 and a molecular weight of 897.04 g/mol. Its IUPAC name is (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
PubChem CID145434363
Molecular FormulaC52H54F2N6O6
Molecular Weight897.04 g/mol
Exact Mass896.41
IUPAC Name(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](C(=O)NCCc4ccc(F)cc4)[C@@H](C(=O)NCCc4ccc(F)cc4)C3)cc2)C[C@@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C52H54F2N6O6/c53-41-19-11-37(12-20-41)25-29-57-49(63)45-33-60(34-46(45)50(64)58-30-26-38-13-21-42(54)22-14-38)52(66)40-17-15-39(16-18-40)51(65)59-31-43(47(61)55-27-23-35-7-3-1-4-8-35)44(32-59)48(62)56-28-24-36-9-5-2-6-10-36/h1-22,43-46H,23-34H2,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t43-,44-,45-,46-/m0/s1
InChIKeyGNOTWEZWWUEGAG-AXYJRABVSA-N
XLogP4.78
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500897.04
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

(3S,4S)-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1-[4-[(3S,4S)-3-[[2-(4-fluorophenyl)ethylamino]-hydroxymethyl]-4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154970861
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154971116
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 24860336
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 145434388
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 46956875
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (CID 145434363) is (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](C(=O)NCCc4ccc(F)cc4)[C@@H](C(=O)NCCc4ccc(F)cc4)C3)cc2)C[C@@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The InChIKey is GNOTWEZWWUEGAG-AXYJRABVSA-N. The full InChI is InChI=1S/C52H54F2N6O6/c53-41-19-11-37(12-20-41)25-29-57-49(63)45-33-60(34-46(45)50(64)58-30-26-38-13-21-42(54)22-14-38)52(66)40-17-15-39(16-18-40)51(65)59-31-43(47(61)55-27-23-35-7-3-1-4-8-35)44(32-59)48(62)56-28-24-36-9-5-2-6-10-36/h1-22,43-46H,23-34H2,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t43-,44-,45-,46-/m0/s1.
What are the key properties of (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide has a molecular weight of 897.04 g/mol, XLogP of 4.78, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 145434363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).