(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C24H30N4O6 — CID 178167481

IUPAC(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)O
InChIInChI=1S/C24H30N4O6/c1-2-20(30)27-11-6-9-18(27)22(31)26-17(13-15-7-4-3-5-8-15)23(32)28-12-10-16(14-19(25)29)21(28)24(33)34/h2-5,7-8,16-18,21H,1,6,9-14H2,(H2,25,29)(H,26,31)(H,33,34)/t16-,17-,18-,21-/m0/s1
InChIKeyULGAGRDXHXYDKJ-NTLWEQJWSA-N
MW470.53 g/mol
LogP0.07
Rot. Bonds9

About (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 178167481) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID178167481
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)O
InChIInChI=1S/C24H30N4O6/c1-2-20(30)27-11-6-9-18(27)22(31)26-17(13-15-7-4-3-5-8-15)23(32)28-12-10-16(14-19(25)29)21(28)24(33)34/h2-5,7-8,16-18,21H,1,6,9-14H2,(H2,25,29)(H,26,31)(H,33,34)/t16-,17-,18-,21-/m0/s1
InChIKeyULGAGRDXHXYDKJ-NTLWEQJWSA-N
XLogP0.07
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 178167673
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
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
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170659
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 178167481) is (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C=CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ULGAGRDXHXYDKJ-NTLWEQJWSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-2-20(30)27-11-6-9-18(27)22(31)26-17(13-15-7-4-3-5-8-15)23(32)28-12-10-16(14-19(25)29)21(28)24(33)34/h2-5,7-8,16-18,21H,1,6,9-14H2,(H2,25,29)(H,26,31)(H,33,34)/t16-,17-,18-,21-/m0/s1.
What are the key properties of (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178167481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).