2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C26H33N5O5 — CID 118138756

IUPAC2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1c(N2CCCCCC2)ccc2c1OCCO2)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C26H33N5O5/c27-20(25(33)34)15-17-5-7-18(8-6-17)24(32)30-26(28)29-16-19-21(31-11-3-1-2-4-12-31)9-10-22-23(19)36-14-13-35-22/h5-10,20H,1-4,11-16,27H2,(H,33,34)(H3,28,29,30,32)
InChIKeyGMGKKZPKVZNPAE-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.04
Rot. Bonds7

About 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138756) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138756
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1c(N2CCCCCC2)ccc2c1OCCO2)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C26H33N5O5/c27-20(25(33)34)15-17-5-7-18(8-6-17)24(32)30-26(28)29-16-19-21(31-11-3-1-2-4-12-31)9-10-22-23(19)36-14-13-35-22/h5-10,20H,1-4,11-16,27H2,(H,33,34)(H3,28,29,30,32)
InChIKeyGMGKKZPKVZNPAE-UHFFFAOYSA-N
XLogP2.04
TPSA152.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138756) is 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1c(N2CCCCCC2)ccc2c1OCCO2)NC(=O)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is GMGKKZPKVZNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c27-20(25(33)34)15-17-5-7-18(8-6-17)24(32)30-26(28)29-16-19-21(31-11-3-1-2-4-12-31)9-10-22-23(19)36-14-13-35-22/h5-10,20H,1-4,11-16,27H2,(H,33,34)(H3,28,29,30,32).
What are the key properties of 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).