(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

C28H31N5O8 — CID 59749371

IUPAC(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C(/NC(C)=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C28H31N5O8/c1-16(34)31-22(28(39)40)12-19-8-9-20(25(29)30)13-23(19)41-15-21(14-24(35)36)32-26(37)17-4-6-18(7-5-17)27(38)33-10-2-3-11-33/h4-9,12-13,21H,2-3,10-11,14-15H2,1H3,(H3,29,30)(H,31,34)(H,32,37)(H,35,36)(H,39,40)/b22-12+/t21-/m1/s1
InChIKeyHLPMYLKEKIDVRA-MHRHTVJOSA-N
MW565.58 g/mol
LogP1.42
Rot. Bonds12

About (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (PubChem CID 59749371) has the molecular formula C28H31N5O8 and a molecular weight of 565.58 g/mol. Its IUPAC name is (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
PubChem CID59749371
Molecular FormulaC28H31N5O8
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC Name(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C(/NC(C)=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C28H31N5O8/c1-16(34)31-22(28(39)40)12-19-8-9-20(25(29)30)13-23(19)41-15-21(14-24(35)36)32-26(37)17-4-6-18(7-5-17)27(38)33-10-2-3-11-33/h4-9,12-13,21H,2-3,10-11,14-15H2,1H3,(H3,29,30)(H,31,34)(H,32,37)(H,35,36)(H,39,40)/b22-12+/t21-/m1/s1
InChIKeyHLPMYLKEKIDVRA-MHRHTVJOSA-N
XLogP1.42
TPSA212.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
CID 54121784
1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten
CID 59072832
(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 68834195
methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
CID 89260109
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
CID 10116150
5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
CID 21300505
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The IUPAC name of (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (CID 59749371) is (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is [H]/N=C(\N)c1ccc(/C=C(/NC(C)=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The InChIKey is HLPMYLKEKIDVRA-MHRHTVJOSA-N. The full InChI is InChI=1S/C28H31N5O8/c1-16(34)31-22(28(39)40)12-19-8-9-20(25(29)30)13-23(19)41-15-21(14-24(35)36)32-26(37)17-4-6-18(7-5-17)27(38)33-10-2-3-11-33/h4-9,12-13,21H,2-3,10-11,14-15H2,1H3,(H3,29,30)(H,31,34)(H,32,37)(H,35,36)(H,39,40)/b22-12+/t21-/m1/s1.
What are the key properties of (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid has a molecular weight of 565.58 g/mol, XLogP of 1.42, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 59749371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).