benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H32N4O6 — CID 129449829

IUPACbenzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO
InChIInChI=1S/C22H32N4O6/c1-14(2)12-17(20(28)23-15(3)19(27)25-31)24-21(29)18-10-7-11-26(18)22(30)32-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18,31H,7,10-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t15-,17+,18-/m1/s1
InChIKeyFAGYGQYGBIUTAJ-BPQIPLTHSA-N
MW448.52 g/mol
LogP1.33
Rot. Bonds9

About benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129449829) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID129449829
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Namebenzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO
InChIInChI=1S/C22H32N4O6/c1-14(2)12-17(20(28)23-15(3)19(27)25-31)24-21(29)18-10-7-11-26(18)22(30)32-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18,31H,7,10-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t15-,17+,18-/m1/s1
InChIKeyFAGYGQYGBIUTAJ-BPQIPLTHSA-N
XLogP1.33
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.33
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'}

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Related Compounds

(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390
benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 90663246
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-4-methylpentanoate
CID 10532926
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
(2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 10115641

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 129449829) is benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO.
What is the InChIKey of benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FAGYGQYGBIUTAJ-BPQIPLTHSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-14(2)12-17(20(28)23-15(3)19(27)25-31)24-21(29)18-10-7-11-26(18)22(30)32-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18,31H,7,10-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t15-,17+,18-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129449829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).