(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide

C34H40N6O2 — CID 134421648

IUPAC(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide
SMILESC[C@@H](C(=O)N1CCC[C@H]1/C(N)=N/C=C/C#C/C=C/N=C(\N)[C@@H]1CCCN1C(=O)[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N6O2/c1-25(27-15-7-5-8-16-27)33(41)39-23-13-19-29(39)31(35)37-21-11-3-4-12-22-38-32(36)30-20-14-24-40(30)34(42)26(2)28-17-9-6-10-18-28/h5-12,15-18,21-22,25-26,29-30H,13-14,19-20,23-24H2,1-2H3,(H2,35,37)(H2,36,38)/b21-11+,22-12+/t25-,26-,29+,30+/m1/s1
InChIKeyHBAYSDBEZJCWMM-AERNTOGFSA-N
MW564.73 g/mol
LogP4.32
Rot. Bonds8

About (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide

(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide (PubChem CID 134421648) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide
PubChem CID134421648
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide
SMILESC[C@@H](C(=O)N1CCC[C@H]1/C(N)=N/C=C/C#C/C=C/N=C(\N)[C@@H]1CCCN1C(=O)[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N6O2/c1-25(27-15-7-5-8-16-27)33(41)39-23-13-19-29(39)31(35)37-21-11-3-4-12-22-38-32(36)30-20-14-24-40(30)34(42)26(2)28-17-9-6-10-18-28/h5-12,15-18,21-22,25-26,29-30H,13-14,19-20,23-24H2,1-2H3,(H2,35,37)(H2,36,38)/b21-11+,22-12+/t25-,26-,29+,30+/m1/s1
InChIKeyHBAYSDBEZJCWMM-AERNTOGFSA-N
XLogP4.32
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 141164625
1-(4-amino-2-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 114028861
(2S)-1-[2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366290
(2R)-1-[(2R)-2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 124591782
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
N'-hydroxy-3-(2-methylpyrrolidin-1-yl)-3-oxo-2-phenylpropanimidamide
CID 76975453
1-(2-amino-2-phenylacetyl)-N-methylpyrrolidine-2-carboxamide
CID 60953274

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide (CID 134421648) is (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide is C[C@@H](C(=O)N1CCC[C@H]1/C(N)=N/C=C/C#C/C=C/N=C(\N)[C@@H]1CCCN1C(=O)[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide?
The InChIKey is HBAYSDBEZJCWMM-AERNTOGFSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-25(27-15-7-5-8-16-27)33(41)39-23-13-19-29(39)31(35)37-21-11-3-4-12-22-38-32(36)30-20-14-24-40(30)34(42)26(2)28-17-9-6-10-18-28/h5-12,15-18,21-22,25-26,29-30H,13-14,19-20,23-24H2,1-2H3,(H2,35,37)(H2,36,38)/b21-11+,22-12+/t25-,26-,29+,30+/m1/s1.
What are the key properties of (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide?
(2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide has a molecular weight of 564.73 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(1E,5E)-6-[[amino-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]methylidene]amino]hexa-1,5-dien-3-ynyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 134421648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).