(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide

C56H52F4N6O6 — CID 145434439

IUPAC(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESO=C(N[C@H]1CC1c1ccc(F)cc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NC1CC1c1ccc(F)cc1
InChIInChI=1S/C56H52F4N6O6/c57-35-13-5-29(6-14-35)39-21-47(39)61-51(67)43-25-65(26-44(43)52(68)62-48-22-40(48)30-7-15-36(58)16-8-30)55(71)33-1-2-34(4-3-33)56(72)66-27-45(53(69)63-49-23-41(49)31-9-17-37(59)18-10-31)46(28-66)54(70)64-50-24-42(50)32-11-19-38(60)20-12-32/h1-20,39-50H,21-28H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t39-,40-,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+/m1/s1
InChIKeyUCXMATXWZYMRHZ-LCYABDJBSA-N
MW981.06 g/mol
LogP6.31
Rot. Bonds14

About (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide

(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 145434439) has the molecular formula C56H52F4N6O6 and a molecular weight of 981.06 g/mol. Its IUPAC name is (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
PubChem CID145434439
Molecular FormulaC56H52F4N6O6
Molecular Weight981.06 g/mol
Exact Mass980.39
IUPAC Name(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESO=C(N[C@H]1CC1c1ccc(F)cc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NC1CC1c1ccc(F)cc1
InChIInChI=1S/C56H52F4N6O6/c57-35-13-5-29(6-14-35)39-21-47(39)61-51(67)43-25-65(26-44(43)52(68)62-48-22-40(48)30-7-15-36(58)16-8-30)55(71)33-1-2-34(4-3-33)56(72)66-27-45(53(69)63-49-23-41(49)31-9-17-37(59)18-10-31)46(28-66)54(70)64-50-24-42(50)32-11-19-38(60)20-12-32/h1-20,39-50H,21-28H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t39-,40-,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+/m1/s1
InChIKeyUCXMATXWZYMRHZ-LCYABDJBSA-N
XLogP6.31
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.06
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-1-[4-[(3S,4S)-4-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-3-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 171353259
(3S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[4-[(3S,4S)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-4-[[(2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154971108
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
N-cyclopropyl-4-(4-fluorophenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42827099
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
CID 167356834
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 145434439) is (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide is O=C(N[C@H]1CC1c1ccc(F)cc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)NC4C[C@@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NC1CC1c1ccc(F)cc1.
What is the InChIKey of (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is UCXMATXWZYMRHZ-LCYABDJBSA-N. The full InChI is InChI=1S/C56H52F4N6O6/c57-35-13-5-29(6-14-35)39-21-47(39)61-51(67)43-25-65(26-44(43)52(68)62-48-22-40(48)30-7-15-36(58)16-8-30)55(71)33-1-2-34(4-3-33)56(72)66-27-45(53(69)63-49-23-41(49)31-9-17-37(59)18-10-31)46(28-66)54(70)64-50-24-42(50)32-11-19-38(60)20-12-32/h1-20,39-50H,21-28H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t39-,40-,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+/m1/s1.
What are the key properties of (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide?
(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 981.06 g/mol, XLogP of 6.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 145434439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).