benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate

C28H32N2O6 — CID 146364898

IUPACbenzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CCOC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1OCC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N2O6/c1-3-17-34-20-23(28(33)36-19-21-11-6-5-7-12-21)29-26(31)24-14-10-16-30(24)27(32)22-13-8-9-15-25(22)35-18-4-2/h3-9,11-13,15,23-24H,1-2,10,14,16-20H2,(H,29,31)/t23-,24-/m0/s1
InChIKeyUHKKTCHQPALBLP-ZEQRLZLVSA-N
MW492.57 g/mol
LogP3.29
Rot. Bonds13

About benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate

benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 146364898) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID146364898
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namebenzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CCOC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1OCC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N2O6/c1-3-17-34-20-23(28(33)36-19-21-11-6-5-7-12-21)29-26(31)24-14-10-16-30(24)27(32)22-13-8-9-15-25(22)35-18-4-2/h3-9,11-13,15,23-24H,1-2,10,14,16-20H2,(H,29,31)/t23-,24-/m0/s1
InChIKeyUHKKTCHQPALBLP-ZEQRLZLVSA-N
XLogP3.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 43355997
(2R)-1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 79035089
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170659
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-4-methylpentanoate
CID 10532926
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 167346789
dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate
CID 67061790
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl 2-[[1-(2-amino-2-oxoethoxy)-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 23316648
(2R)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 51953533
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate
CID 101053186

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate (CID 146364898) is benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate is C=CCOC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1OCC=C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is UHKKTCHQPALBLP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-3-17-34-20-23(28(33)36-19-21-11-6-5-7-12-21)29-26(31)24-14-10-16-30(24)27(32)22-13-8-9-15-25(22)35-18-4-2/h3-9,11-13,15,23-24H,1-2,10,14,16-20H2,(H,29,31)/t23-,24-/m0/s1.
What are the key properties of benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate?
benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 492.57 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 146364898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).