benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C20H28N4O6 — CID 73349980

IUPACbenzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO
InChIInChI=1S/C20H28N4O6/c1-13(2)17(19(27)21-11-16(25)23-29)22-18(26)15-9-6-10-24(15)20(28)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15,17,29H,6,9-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyQXJNOQBVVDSYDO-RDJZCZTQSA-N
MW420.47 g/mol
LogP0.55
Rot. Bonds8

About benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 73349980) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID73349980
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Namebenzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO
InChIInChI=1S/C20H28N4O6/c1-13(2)17(19(27)21-11-16(25)23-29)22-18(26)15-9-6-10-24(15)20(28)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15,17,29H,6,9-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyQXJNOQBVVDSYDO-RDJZCZTQSA-N
XLogP0.55
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 73349980) is benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QXJNOQBVVDSYDO-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-13(2)17(19(27)21-11-16(25)23-29)22-18(26)15-9-6-10-24(15)20(28)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15,17,29H,6,9-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)/t15-,17-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 73349980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).