(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid

C26H32N6O11 — CID 122231810

IUPAC(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
SMILESN/C(=N\CCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@H](CCCN(O)C=O)C(=O)O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C26H32N6O11/c27-26(31-23(39)15-6-2-10-19(35)21(15)37)28-11-3-7-16(29-22(38)14-5-1-9-18(34)20(14)36)24(40)30-17(25(41)42)8-4-12-32(43)13-33/h1-2,5-6,9-10,13,16-17,34-37,43H,3-4,7-8,11-12H2,(H,29,38)(H,30,40)(H,41,42)(H3,27,28,31,39)/t16-,17-/m1/s1
InChIKeyRMMVTPSFXJSKCM-IAGOWNOFSA-N
MW604.57 g/mol
LogP-0.67
Rot. Bonds15

About (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid

(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid (PubChem CID 122231810) has the molecular formula C26H32N6O11 and a molecular weight of 604.57 g/mol. Its IUPAC name is (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
PubChem CID122231810
Molecular FormulaC26H32N6O11
Molecular Weight604.57 g/mol
Exact Mass604.21
IUPAC Name(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
SMILESN/C(=N\CCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@H](CCCN(O)C=O)C(=O)O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C26H32N6O11/c27-26(31-23(39)15-6-2-10-19(35)21(15)37)28-11-3-7-16(29-22(38)14-5-1-9-18(34)20(14)36)24(40)30-17(25(41)42)8-4-12-32(43)13-33/h1-2,5-6,9-10,13,16-17,34-37,43H,3-4,7-8,11-12H2,(H,29,38)(H,30,40)(H,41,42)(H3,27,28,31,39)/t16-,17-/m1/s1
InChIKeyRMMVTPSFXJSKCM-IAGOWNOFSA-N
XLogP-0.67
TPSA284.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid with MolForge

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Related Compounds

(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10009347
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid (CID 122231810) is (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid is N/C(=N\CCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@H](CCCN(O)C=O)C(=O)O)NC(=O)c1cccc(O)c1O.
What is the InChIKey of (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid?
The InChIKey is RMMVTPSFXJSKCM-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H32N6O11/c27-26(31-23(39)15-6-2-10-19(35)21(15)37)28-11-3-7-16(29-22(38)14-5-1-9-18(34)20(14)36)24(40)30-17(25(41)42)8-4-12-32(43)13-33/h1-2,5-6,9-10,13,16-17,34-37,43H,3-4,7-8,11-12H2,(H,29,38)(H,30,40)(H,41,42)(H3,27,28,31,39)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid?
(2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid has a molecular weight of 604.57 g/mol, XLogP of -0.67, 15 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid is sourced from PubChem (CID 122231810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).