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

C27H34N6O5 — CID 18313943

IUPAC3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C
InChIInChI=1S/C27H34N6O5/c1-17(2)12-21(22-15-33(16-29-22)11-9-25(35)36)30-24(34)14-19-7-8-20(23(13-19)38-4)31-27(37)32-26-18(3)6-5-10-28-26/h5-8,10,13,15-17,21H,9,11-12,14H2,1-4H3,(H,30,34)(H,35,36)(H2,28,31,32,37)
InChIKeyUMJKIVZGIFTIDK-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.16
Rot. Bonds12

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

3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 18313943) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
PubChem CID18313943
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C
InChIInChI=1S/C27H34N6O5/c1-17(2)12-21(22-15-33(16-29-22)11-9-25(35)36)30-24(34)14-19-7-8-20(23(13-19)38-4)31-27(37)32-26-18(3)6-5-10-28-26/h5-8,10,13,15-17,21H,9,11-12,14H2,1-4H3,(H,30,34)(H,35,36)(H2,28,31,32,37)
InChIKeyUMJKIVZGIFTIDK-UHFFFAOYSA-N
XLogP4.16
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 18313943) is 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C.
What is the InChIKey of 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The InChIKey is UMJKIVZGIFTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-17(2)12-21(22-15-33(16-29-22)11-9-25(35)36)30-24(34)14-19-7-8-20(23(13-19)38-4)31-27(37)32-26-18(3)6-5-10-28-26/h5-8,10,13,15-17,21H,9,11-12,14H2,1-4H3,(H,30,34)(H,35,36)(H2,28,31,32,37).
What are the key properties of 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 18313943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).