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

C21H32N4O4 — CID 57123058

IUPAC(2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide
SMILESCC(C)(C)NC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO
InChIInChI=1S/C21H32N4O4/c1-19(2,3)24-18(28)21(20(4,13-22)14-23-29,12-15-8-6-5-7-9-15)25-16(26)10-11-17(25)27/h5-11,23,26-27,29H,12-14,22H2,1-4H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyGHNLKNWIOHKEHA-RTWAWAEBSA-N
MW404.51 g/mol
LogP1.70
Rot. Bonds8

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

(2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide (PubChem CID 57123058) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide
PubChem CID57123058
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name(2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide
SMILESCC(C)(C)NC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO
InChIInChI=1S/C21H32N4O4/c1-19(2,3)24-18(28)21(20(4,13-22)14-23-29,12-15-8-6-5-7-9-15)25-16(26)10-11-17(25)27/h5-11,23,26-27,29H,12-14,22H2,1-4H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyGHNLKNWIOHKEHA-RTWAWAEBSA-N
XLogP1.70
TPSA132.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 51.70
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-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide?
The IUPAC name of (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide (CID 57123058) is (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide.
What is the SMILES notation for (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide?
The canonical SMILES for (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide is CC(C)(C)NC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CN)CNO.
What is the InChIKey of (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide?
The InChIKey is GHNLKNWIOHKEHA-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-19(2,3)24-18(28)21(20(4,13-22)14-23-29,12-15-8-6-5-7-9-15)25-16(26)10-11-17(25)27/h5-11,23,26-27,29H,12-14,22H2,1-4H3,(H,24,28)/t20-,21+/m1/s1.
What are the key properties of (2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide?
(2R,3R)-3-(aminomethyl)-2-benzyl-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide has a molecular weight of 404.51 g/mol, XLogP of 1.70, 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-N-tert-butyl-2-(2,5-dihydroxypyrrol-1-yl)-4-(hydroxyamino)-3-methylbutanamide is sourced from PubChem (CID 57123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).