3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid

C27H34N6O5 — CID 54430443

IUPAC3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2ncc(CCC(=O)O)[nH]2)ccc1NC(=O)Nc1ncccc1C
InChIInChI=1S/C27H34N6O5/c1-16(2)12-21(26-29-15-19(30-26)8-10-24(35)36)31-23(34)14-18-7-9-20(22(13-18)38-4)32-27(37)33-25-17(3)6-5-11-28-25/h5-7,9,11,13,15-16,21H,8,10,12,14H2,1-4H3,(H,29,30)(H,31,34)(H,35,36)(H2,28,32,33,37)
InChIKeyWHCCWNJLZQTOKL-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.23
Rot. Bonds12

About 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid

3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 54430443) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID54430443
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2ncc(CCC(=O)O)[nH]2)ccc1NC(=O)Nc1ncccc1C
InChIInChI=1S/C27H34N6O5/c1-16(2)12-21(26-29-15-19(30-26)8-10-24(35)36)31-23(34)14-18-7-9-20(22(13-18)38-4)32-27(37)33-25-17(3)6-5-11-28-25/h5-7,9,11,13,15-16,21H,8,10,12,14H2,1-4H3,(H,29,30)(H,31,34)(H,35,36)(H2,28,32,33,37)
InChIKeyWHCCWNJLZQTOKL-UHFFFAOYSA-N
XLogP4.23
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313881
3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 54178628
3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid
CID 18313970
2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]pyrazol-1-yl]propanoic acid
CID 22398076
2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid
CID 10144858
2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 10188392
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]-1,2-oxazol-5-yl]propanoic acid;2-methylpropane
CID 142344088
2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid
CID 10120970
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 159320294
3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
CID 18404514
2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 91186418

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid (CID 54430443) is 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2ncc(CCC(=O)O)[nH]2)ccc1NC(=O)Nc1ncccc1C.
What is the InChIKey of 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is WHCCWNJLZQTOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-16(2)12-21(26-29-15-19(30-26)8-10-24(35)36)31-23(34)14-18-7-9-20(22(13-18)38-4)32-27(37)33-25-17(3)6-5-11-28-25/h5-7,9,11,13,15-16,21H,8,10,12,14H2,1-4H3,(H,29,30)(H,31,34)(H,35,36)(H2,28,32,33,37).
What are the key properties of 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid?
3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 4.23, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 54430443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).