benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate

C27H40N2O5 — CID 59680886

IUPACbenzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)C(=O)[C@@H](C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H40N2O5/c1-17(2)15-22(28-25(31)20(6)24(30)19(5)18(3)4)26(32)29-14-10-13-23(29)27(33)34-16-21-11-8-7-9-12-21/h7-9,11-12,17-20,22-23H,10,13-16H2,1-6H3,(H,28,31)/t19-,20+,22-,23-/m0/s1
InChIKeyNYUOBOVKVAGLBA-MQFRRQCYSA-N
MW472.63 g/mol
LogP3.75
Rot. Bonds11

About benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 59680886) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID59680886
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Namebenzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)C(=O)[C@@H](C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H40N2O5/c1-17(2)15-22(28-25(31)20(6)24(30)19(5)18(3)4)26(32)29-14-10-13-23(29)27(33)34-16-21-11-8-7-9-12-21/h7-9,11-12,17-20,22-23H,10,13-16H2,1-6H3,(H,28,31)/t19-,20+,22-,23-/m0/s1
InChIKeyNYUOBOVKVAGLBA-MQFRRQCYSA-N
XLogP3.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828
(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 (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
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
[(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
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
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]-oxoazanium
CID 59649253
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate (CID 59680886) is benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate is CC(C)C[C@H](NC(=O)[C@H](C)C(=O)[C@@H](C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NYUOBOVKVAGLBA-MQFRRQCYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-17(2)15-22(28-25(31)20(6)24(30)19(5)18(3)4)26(32)29-14-10-13-23(29)27(33)34-16-21-11-8-7-9-12-21/h7-9,11-12,17-20,22-23H,10,13-16H2,1-6H3,(H,28,31)/t19-,20+,22-,23-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59680886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).