benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C26H39N3O5 — CID 59680828

IUPACbenzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)C(C)C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39N3O5/c1-16(2)14-20(28-24(31)18(5)23(30)22(27)17(3)4)25(32)29-13-9-12-21(29)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,20-22H,9,12-15,27H2,1-5H3,(H,28,31)/t18?,20-,21-,22-/m0/s1
InChIKeyABRLUSXGNJUWMH-WDHNVLQZSA-N
MW473.61 g/mol
LogP2.44
Rot. Bonds11

About benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 59680828) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID59680828
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)C(C)C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39N3O5/c1-16(2)14-20(28-24(31)18(5)23(30)22(27)17(3)4)25(32)29-13-9-12-21(29)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,20-22H,9,12-15,27H2,1-5H3,(H,28,31)/t18?,20-,21-,22-/m0/s1
InChIKeyABRLUSXGNJUWMH-WDHNVLQZSA-N
XLogP2.44
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 59680886
benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680916
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]azanium
CID 59680863
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]-oxoazanium
CID 59649253
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 59680828) is benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC(C)C[C@H](NC(=O)C(C)C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ABRLUSXGNJUWMH-WDHNVLQZSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-16(2)14-20(28-24(31)18(5)23(30)22(27)17(3)4)25(32)29-13-9-12-21(29)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,20-22H,9,12-15,27H2,1-5H3,(H,28,31)/t18?,20-,21-,22-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59680828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).