5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid

C27H44N4O5 — CID 178158482

IUPAC5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
SMILESCCCN(CCN(CCC)C(CCC(=O)NCc1ccc(/C(N)=C(/C)CC)cc1)C(=O)O)CC(=O)O
InChIInChI=1S/C27H44N4O5/c1-5-14-30(19-25(33)34)16-17-31(15-6-2)23(27(35)36)12-13-24(32)29-18-21-8-10-22(11-9-21)26(28)20(4)7-3/h8-11,23H,5-7,12-19,28H2,1-4H3,(H,29,32)(H,33,34)(H,35,36)/b26-20+
InChIKeyROUQEYXEGBTFNX-LHLOQNFPSA-N
MW504.67 g/mol
LogP3.14
Rot. Bonds18

About 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid

5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid (PubChem CID 178158482) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
PubChem CID178158482
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Name5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
SMILESCCCN(CCN(CCC)C(CCC(=O)NCc1ccc(/C(N)=C(/C)CC)cc1)C(=O)O)CC(=O)O
InChIInChI=1S/C27H44N4O5/c1-5-14-30(19-25(33)34)16-17-31(15-6-2)23(27(35)36)12-13-24(32)29-18-21-8-10-22(11-9-21)26(28)20(4)7-3/h8-11,23H,5-7,12-19,28H2,1-4H3,(H,29,32)(H,33,34)(H,35,36)/b26-20+
InChIKeyROUQEYXEGBTFNX-LHLOQNFPSA-N
XLogP3.14
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
CID 178158452
2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145374588
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
CID 168960736
CID 168960736
2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 82033630
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
3-(dipropylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019798
CID 174027742
CID 174027742
2-[2-[[2-[[4-[3-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-3-oxopropyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794979
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid (CID 178158482) is 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid is CCCN(CCN(CCC)C(CCC(=O)NCc1ccc(/C(N)=C(/C)CC)cc1)C(=O)O)CC(=O)O.
What is the InChIKey of 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid?
The InChIKey is ROUQEYXEGBTFNX-LHLOQNFPSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-5-14-30(19-25(33)34)16-17-31(15-6-2)23(27(35)36)12-13-24(32)29-18-21-8-10-22(11-9-21)26(28)20(4)7-3/h8-11,23H,5-7,12-19,28H2,1-4H3,(H,29,32)(H,33,34)(H,35,36)/b26-20+.
What are the key properties of 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid?
5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid has a molecular weight of 504.67 g/mol, XLogP of 3.14, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 178158482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).