3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid

C27H37N7O11 — CID 163109209

IUPAC3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid
SMILESO=CN(O)CCCC(NC(=O)C(CO)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)N1NCCCC1C(=O)NCCC(=O)O
InChIInChI=1S/C27H37N7O11/c35-13-18(31-24(41)19-14-45-26(32-19)16-5-1-2-8-21(16)37)23(40)30-17(6-4-12-33(44)15-36)27(43)34-20(7-3-10-29-34)25(42)28-11-9-22(38)39/h1-2,5,8,15,17-20,29,35,37,44H,3-4,6-7,9-14H2,(H,28,42)(H,30,40)(H,31,41)(H,38,39)
InChIKeyHAEVQUMQPJTONP-UHFFFAOYSA-N
MW635.63 g/mol
LogP-2.79
Rot. Bonds16

About 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid

3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid (PubChem CID 163109209) has the molecular formula C27H37N7O11 and a molecular weight of 635.63 g/mol. Its IUPAC name is 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid
PubChem CID163109209
Molecular FormulaC27H37N7O11
Molecular Weight635.63 g/mol
Exact Mass635.26
IUPAC Name3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid
SMILESO=CN(O)CCCC(NC(=O)C(CO)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)N1NCCCC1C(=O)NCCC(=O)O
InChIInChI=1S/C27H37N7O11/c35-13-18(31-24(41)19-14-45-26(32-19)16-5-1-2-8-21(16)37)23(40)30-17(6-4-12-33(44)15-36)27(43)34-20(7-3-10-29-34)25(42)28-11-9-22(38)39/h1-2,5,8,15,17-20,29,35,37,44H,3-4,6-7,9-14H2,(H,28,42)(H,30,40)(H,31,41)(H,38,39)
InChIKeyHAEVQUMQPJTONP-UHFFFAOYSA-N
XLogP-2.79
TPSA259.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 5-2.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(3R)-2-[(2R)-5-[formyl(hydroxy)amino]-2-[[(2S)-3-hydroxy-2-[[(3R)-5-(2-hydroxy-4-methylphenyl)-2,3-dihydrofuran-3-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid
CID 163108711
N-[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 135502566
N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 162857023
(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 135516580
2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid
CID 67806528
N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
CID 135611072
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571
(3R)-4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 10395864
2-acetamido-5-[formyl(hydroxy)amino]-N-[1-[3-[5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
CID 3412
4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 23094283
2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19063615
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid (CID 163109209) is 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid is O=CN(O)CCCC(NC(=O)C(CO)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)N1NCCCC1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid?
The InChIKey is HAEVQUMQPJTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O11/c35-13-18(31-24(41)19-14-45-26(32-19)16-5-1-2-8-21(16)37)23(40)30-17(6-4-12-33(44)15-36)27(43)34-20(7-3-10-29-34)25(42)28-11-9-22(38)39/h1-2,5,8,15,17-20,29,35,37,44H,3-4,6-7,9-14H2,(H,28,42)(H,30,40)(H,31,41)(H,38,39).
What are the key properties of 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid?
3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid has a molecular weight of 635.63 g/mol, XLogP of -2.79, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 163109209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).