6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid

C32H46N6O7 — CID 159498051

IUPAC6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)NCCCCC(NC(=O)C(C)CCCCNC)C(=O)O)cc2)cc1
InChIInChI=1S/C32H46N6O7/c1-22(8-3-5-18-35-2)29(39)38-27(30(40)41)9-4-6-19-36-32(43)37-20-7-21-44-25-14-12-24(13-15-25)31(42)45-26-16-10-23(11-17-26)28(33)34/h10-17,22,27,35H,3-9,18-21H2,1-2H3,(H3,33,34)(H,38,39)(H,40,41)(H2,36,37,43)
InChIKeyATGMYMPLTSWGKY-UHFFFAOYSA-N
MW626.76 g/mol
LogP3.02
Rot. Bonds21

About 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid

6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid (PubChem CID 159498051) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
PubChem CID159498051
Molecular FormulaC32H46N6O7
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)NCCCCC(NC(=O)C(C)CCCCNC)C(=O)O)cc2)cc1
InChIInChI=1S/C32H46N6O7/c1-22(8-3-5-18-35-2)29(39)38-27(30(40)41)9-4-6-19-36-32(43)37-20-7-21-44-25-14-12-24(13-15-25)31(42)45-26-16-10-23(11-17-26)28(33)34/h10-17,22,27,35H,3-9,18-21H2,1-2H3,(H3,33,34)(H,38,39)(H,40,41)(H2,36,37,43)
InChIKeyATGMYMPLTSWGKY-UHFFFAOYSA-N
XLogP3.02
TPSA204.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 53.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
CID 21130044
(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
CID 159886087
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10478278
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid?
The IUPAC name of 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid (CID 159498051) is 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)NCCCCC(NC(=O)C(C)CCCCNC)C(=O)O)cc2)cc1.
What is the InChIKey of 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid?
The InChIKey is ATGMYMPLTSWGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-22(8-3-5-18-35-2)29(39)38-27(30(40)41)9-4-6-19-36-32(43)37-20-7-21-44-25-14-12-24(13-15-25)31(42)45-26-16-10-23(11-17-26)28(33)34/h10-17,22,27,35H,3-9,18-21H2,1-2H3,(H3,33,34)(H,38,39)(H,40,41)(H2,36,37,43).
What are the key properties of 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid?
6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid has a molecular weight of 626.76 g/mol, XLogP of 3.02, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 159498051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).