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

C29H40N6O11 — CID 163108711

IUPAC3-[[(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
SMILESCc1ccc(C2=C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N3NCCC[C@@H]3C(=O)NCCC(=O)O)CO2)c(O)c1
InChIInChI=1S/C29H40N6O11/c1-17-6-7-19(23(38)12-17)24-13-18(15-46-24)26(41)33-21(14-36)27(42)32-20(4-3-11-34(45)16-37)29(44)35-22(5-2-9-31-35)28(43)30-10-8-25(39)40/h6-7,12-13,16,18,20-22,31,36,38,45H,2-5,8-11,14-15H2,1H3,(H,30,43)(H,32,42)(H,33,41)(H,39,40)/t18-,20-,21+,22-/m1/s1
InChIKeyFQURFFNOVPQJDM-PSWRPDDJSA-N
MW648.67 g/mol
LogP-1.64
Rot. Bonds16

About 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

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 (PubChem CID 163108711) has the molecular formula C29H40N6O11 and a molecular weight of 648.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID163108711
Molecular FormulaC29H40N6O11
Molecular Weight648.67 g/mol
Exact Mass648.28
IUPAC Name3-[[(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
SMILESCc1ccc(C2=C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N3NCCC[C@@H]3C(=O)NCCC(=O)O)CO2)c(O)c1
InChIInChI=1S/C29H40N6O11/c1-17-6-7-19(23(38)12-17)24-13-18(15-46-24)26(41)33-21(14-36)27(42)32-20(4-3-11-34(45)16-37)29(44)35-22(5-2-9-31-35)28(43)30-10-8-25(39)40/h6-7,12-13,16,18,20-22,31,36,38,45H,2-5,8-11,14-15H2,1H3,(H,30,43)(H,32,42)(H,33,41)(H,39,40)/t18-,20-,21+,22-/m1/s1
InChIKeyFQURFFNOVPQJDM-PSWRPDDJSA-N
XLogP-1.64
TPSA247.17 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 5-1.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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
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
(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
5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid
CID 89234070
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571
2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid
CID 67806528
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
(4S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10213644
(4S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175850963
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 134827290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N3NCCC[C@@H]3C(=O)NCCC(=O)O)CO2)c(O)c1.
What is the InChIKey of 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?
The InChIKey is FQURFFNOVPQJDM-PSWRPDDJSA-N. The full InChI is InChI=1S/C29H40N6O11/c1-17-6-7-19(23(38)12-17)24-13-18(15-46-24)26(41)33-21(14-36)27(42)32-20(4-3-11-34(45)16-37)29(44)35-22(5-2-9-31-35)28(43)30-10-8-25(39)40/h6-7,12-13,16,18,20-22,31,36,38,45H,2-5,8-11,14-15H2,1H3,(H,30,43)(H,32,42)(H,33,41)(H,39,40)/t18-,20-,21+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.67 g/mol, XLogP of -1.64, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163108711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).