(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid

C44H52N6O13 — CID 167581371

IUPAC(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
SMILESO=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1.[H]/N=C(\N)CCCC[C@H](N)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O
InChIInChI=1S/C22H25N3O6.C15H12O5.C7H15N3O2/c23-20(24)7-2-1-4-17(22(29)30)25-21(28)15-10-8-14(9-11-15)13-31-19-6-3-5-18(27)16(19)12-26;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;8-5(7(11)12)3-1-2-4-6(9)10/h3,5-6,8-12,17,27H,1-2,4,7,13H2,(H3,23,24)(H,25,28)(H,29,30);1-8,17H,9H2,(H,18,19);5H,1-4,8H2,(H3,9,10)(H,11,12)/t17-;;5-/m0.0/s1
InChIKeyHFIBZIJQOHWNSS-ZTTADJEASA-N
MW872.93 g/mol
LogP4.84
Rot. Bonds23

About (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid

(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid (PubChem CID 167581371) has the molecular formula C44H52N6O13 and a molecular weight of 872.93 g/mol. Its IUPAC name is (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
PubChem CID167581371
Molecular FormulaC44H52N6O13
Molecular Weight872.93 g/mol
Exact Mass872.36
IUPAC Name(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
SMILESO=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1.[H]/N=C(\N)CCCC[C@H](N)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O
InChIInChI=1S/C22H25N3O6.C15H12O5.C7H15N3O2/c23-20(24)7-2-1-4-17(22(29)30)25-21(28)15-10-8-14(9-11-15)13-31-19-6-3-5-18(27)16(19)12-26;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;8-5(7(11)12)3-1-2-4-6(9)10/h3,5-6,8-12,17,27H,1-2,4,7,13H2,(H3,23,24)(H,25,28)(H,29,30);1-8,17H,9H2,(H,18,19);5H,1-4,8H2,(H3,9,10)(H,11,12)/t17-;;5-/m0.0/s1
InChIKeyHFIBZIJQOHWNSS-ZTTADJEASA-N
XLogP4.84
TPSA359.82 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.93
LogP ≤ 54.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
CID 166057428
(2S)-2-amino-2-pyrrolidin-2-ylacetic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid;(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 167574423
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
CID 167566807
(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
CID 159972665
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-(2-formyl-3-phenylmethoxyphenoxy)acetamide
CID 176997821
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
CID 23728533
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The IUPAC name of (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid (CID 167581371) is (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The canonical SMILES for (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid is O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1.[H]/N=C(\N)CCCC[C@H](N)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O.
What is the InChIKey of (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The InChIKey is HFIBZIJQOHWNSS-ZTTADJEASA-N. The full InChI is InChI=1S/C22H25N3O6.C15H12O5.C7H15N3O2/c23-20(24)7-2-1-4-17(22(29)30)25-21(28)15-10-8-14(9-11-15)13-31-19-6-3-5-18(27)16(19)12-26;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;8-5(7(11)12)3-1-2-4-6(9)10/h3,5-6,8-12,17,27H,1-2,4,7,13H2,(H3,23,24)(H,25,28)(H,29,30);1-8,17H,9H2,(H,18,19);5H,1-4,8H2,(H3,9,10)(H,11,12)/t17-;;5-/m0.0/s1.
What are the key properties of (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid has a molecular weight of 872.93 g/mol, XLogP of 4.84, 23 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 167581371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).