2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid

C27H32N4O9 — CID 134379721

IUPAC2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)CCCC(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H32N4O9/c28-25(29)17-5-11-20(12-6-17)40-27(38)18-7-9-19(10-8-18)39-16-2-15-30-22(32)3-1-4-23(33)31-21(26(36)37)13-14-24(34)35/h5-12,21H,1-4,13-16H2,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyNQOULOKMTTXZFV-UHFFFAOYSA-N
MW556.57 g/mol
LogP1.68
Rot. Bonds17

About 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 134379721) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID134379721
Molecular FormulaC27H32N4O9
Molecular Weight556.57 g/mol
Exact Mass556.22
IUPAC Name2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)CCCC(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H32N4O9/c28-25(29)17-5-11-20(12-6-17)40-27(38)18-7-9-19(10-8-18)39-16-2-15-30-22(32)3-1-4-23(33)31-21(26(36)37)13-14-24(34)35/h5-12,21H,1-4,13-16H2,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyNQOULOKMTTXZFV-UHFFFAOYSA-N
XLogP1.68
TPSA218.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 51.68
H-Bond Donors ≤ 56
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'}

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Related Compounds

6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
CID 159498051
(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10478278
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
CID 21130044
4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
CID 118151587
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
CID 162785475
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid (CID 134379721) is 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCCCNC(=O)CCCC(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is NQOULOKMTTXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O9/c28-25(29)17-5-11-20(12-6-17)40-27(38)18-7-9-19(10-8-18)39-16-2-15-30-22(32)3-1-4-23(33)31-21(26(36)37)13-14-24(34)35/h5-12,21H,1-4,13-16H2,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid?
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 556.57 g/mol, XLogP of 1.68, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 134379721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).