(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide

C28H36F2N6O3 — CID 142638151

IUPAC(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide
SMILES[2H]CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)CCC)c1cccc(/N=C/NN)c1
InChIInChI=1S/C28H36F2N6O3/c1-3-14-28(29,30)25(37)24(20-11-7-12-21(17-20)33-18-34-31)35-26(38)23-13-8-15-36(23)27(39)22(32-2)16-19-9-5-4-6-10-19/h4-7,9-12,17-18,22-24,32H,3,8,13-16,31H2,1-2H3,(H,33,34)(H,35,38)/t22-,23-,24?/m0/s1/i2D
InChIKeyKJECNCZBCLQBMF-HJEXMFGLSA-N
MW543.64 g/mol
LogP2.79
Rot. Bonds14

About (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide (PubChem CID 142638151) has the molecular formula C28H36F2N6O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide
PubChem CID142638151
Molecular FormulaC28H36F2N6O3
Molecular Weight543.64 g/mol
Exact Mass543.29
IUPAC Name(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide
SMILES[2H]CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)CCC)c1cccc(/N=C/NN)c1
InChIInChI=1S/C28H36F2N6O3/c1-3-14-28(29,30)25(37)24(20-11-7-12-21(17-20)33-18-34-31)35-26(38)23-13-8-15-36(23)27(39)22(32-2)16-19-9-5-4-6-10-19/h4-7,9-12,17-18,22-24,32H,3,8,13-16,31H2,1-2H3,(H,33,34)(H,35,38)/t22-,23-,24?/m0/s1/i2D
InChIKeyKJECNCZBCLQBMF-HJEXMFGLSA-N
XLogP2.79
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 174367421
(2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 139930679
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10252806
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 132993002

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide (CID 142638151) is (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide is [2H]CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)CCC)c1cccc(/N=C/NN)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide?
The InChIKey is KJECNCZBCLQBMF-HJEXMFGLSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-3-14-28(29,30)25(37)24(20-11-7-12-21(17-20)33-18-34-31)35-26(38)23-13-8-15-36(23)27(39)22(32-2)16-19-9-5-4-6-10-19/h4-7,9-12,17-18,22-24,32H,3,8,13-16,31H2,1-2H3,(H,33,34)(H,35,38)/t22-,23-,24?/m0/s1/i2D.
What are the key properties of (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 2.79, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142638151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).