prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

C25H33N3O5 — CID 10972509

IUPACprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H33N3O5/c1-4-15-33-23(30)17-26-24(31)20(16-18(2)3)27-25(32)21-11-8-14-28(21)22(29)13-12-19-9-6-5-7-10-19/h4-7,9-10,12-13,18,20-21H,1,8,11,14-17H2,2-3H3,(H,26,31)(H,27,32)/b13-12+/t20-,21-/m0/s1
InChIKeyZQGRMFPFYXGLJN-TVTVEFKISA-N
MW455.56 g/mol
LogP2.07
Rot. Bonds11

About prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (PubChem CID 10972509) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
PubChem CID10972509
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H33N3O5/c1-4-15-33-23(30)17-26-24(31)20(16-18(2)3)27-25(32)21-11-8-14-28(21)22(29)13-12-19-9-6-5-7-10-19/h4-7,9-10,12-13,18,20-21H,1,8,11,14-17H2,2-3H3,(H,26,31)(H,27,32)/b13-12+/t20-,21-/m0/s1
InChIKeyZQGRMFPFYXGLJN-TVTVEFKISA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
CID 134866345
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 4979381
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
CID 162941607
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (CID 10972509) is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is C=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The InChIKey is ZQGRMFPFYXGLJN-TVTVEFKISA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-15-33-23(30)17-26-24(31)20(16-18(2)3)27-25(32)21-11-8-14-28(21)22(29)13-12-19-9-6-5-7-10-19/h4-7,9-10,12-13,18,20-21H,1,8,11,14-17H2,2-3H3,(H,26,31)(H,27,32)/b13-12+/t20-,21-/m0/s1.
What are the key properties of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate has a molecular weight of 455.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 10972509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).