(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C31H36FN5O2 — CID 153347175

IUPAC(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3cccc(F)c3)CN2C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)cc1N
InChIInChI=1S/C31H36FN5O2/c1-34-27-11-10-21(14-26(27)33)17-36-30(38)29-15-22(12-20-6-5-9-25(32)13-20)19-37(29)31(39)28-16-24(18-35-28)23-7-3-2-4-8-23/h2-11,13-14,22,24,28-29,34-35H,12,15-19,33H2,1H3,(H,36,38)/t22-,24-,28-,29+/m1/s1
InChIKeySWNKMSHWYSCRSB-UYNBBENDSA-N
MW529.66 g/mol
LogP3.67
Rot. Bonds8

About (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 153347175) has the molecular formula C31H36FN5O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID153347175
Molecular FormulaC31H36FN5O2
Molecular Weight529.66 g/mol
Exact Mass529.29
IUPAC Name(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3cccc(F)c3)CN2C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)cc1N
InChIInChI=1S/C31H36FN5O2/c1-34-27-11-10-21(14-26(27)33)17-36-30(38)29-15-22(12-20-6-5-9-25(32)13-20)19-37(29)31(39)28-16-24(18-35-28)23-7-3-2-4-8-23/h2-11,13-14,22,24,28-29,34-35H,12,15-19,33H2,1H3,(H,36,38)/t22-,24-,28-,29+/m1/s1
InChIKeySWNKMSHWYSCRSB-UYNBBENDSA-N
XLogP3.67
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 153347175) is (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CNc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3cccc(F)c3)CN2C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)cc1N.
What is the InChIKey of (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is SWNKMSHWYSCRSB-UYNBBENDSA-N. The full InChI is InChI=1S/C31H36FN5O2/c1-34-27-11-10-21(14-26(27)33)17-36-30(38)29-15-22(12-20-6-5-9-25(32)13-20)19-37(29)31(39)28-16-24(18-35-28)23-7-3-2-4-8-23/h2-11,13-14,22,24,28-29,34-35H,12,15-19,33H2,1H3,(H,36,38)/t22-,24-,28-,29+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-amino-4-(methylamino)phenyl]methyl]-4-[(3-fluorophenyl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153347175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).