(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide

C18H26N4O4 — CID 57224762

IUPAC(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO
InChIInChI=1S/C18H26N4O4/c1-17(11-19,12-21-26)18(16(25)20-2,10-13-6-4-3-5-7-13)22-14(23)8-9-15(22)24/h3-9,21,23-24,26H,10-12,19H2,1-2H3,(H,20,25)/t17-,18+/m1/s1
InChIKeyJMSWGZXXOBPGPD-MSOLQXFVSA-N
MW362.43 g/mol
LogP0.53
Rot. Bonds8

About (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide

(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide (PubChem CID 57224762) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide
PubChem CID57224762
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO
InChIInChI=1S/C18H26N4O4/c1-17(11-19,12-21-26)18(16(25)20-2,10-13-6-4-3-5-7-13)22-14(23)8-9-15(22)24/h3-9,21,23-24,26H,10-12,19H2,1-2H3,(H,20,25)/t17-,18+/m1/s1
InChIKeyJMSWGZXXOBPGPD-MSOLQXFVSA-N
XLogP0.53
TPSA132.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide?
The IUPAC name of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide (CID 57224762) is (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide.
What is the SMILES notation for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide?
The canonical SMILES for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO.
What is the InChIKey of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide?
The InChIKey is JMSWGZXXOBPGPD-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-17(11-19,12-21-26)18(16(25)20-2,10-13-6-4-3-5-7-13)22-14(23)8-9-15(22)24/h3-9,21,23-24,26H,10-12,19H2,1-2H3,(H,20,25)/t17-,18+/m1/s1.
What are the key properties of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide?
(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide has a molecular weight of 362.43 g/mol, XLogP of 0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-N,3-dimethylbutanamide is sourced from PubChem (CID 57224762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).