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

C32H52N2O6Si — CID 10745945

IUPACbenzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)C(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C32H52N2O6Si/c1-21(2)19-25(30(37)34-18-14-17-26(34)31(38)39-20-24-15-12-11-13-16-24)33-29(36)23(5)27(35)28(22(3)4)40-41(9,10)32(6,7)8/h11-13,15-16,21-23,25-26,28H,14,17-20H2,1-10H3,(H,33,36)/t23?,25-,26-,28-/m0/s1
InChIKeyDIXDFBGVVFOXKZ-HMVMSKLBSA-N
MW588.86 g/mol
LogP5.50
Rot. Bonds13

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

benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 10745945) has the molecular formula C32H52N2O6Si and a molecular weight of 588.86 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID10745945
Molecular FormulaC32H52N2O6Si
Molecular Weight588.86 g/mol
Exact Mass588.36
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)C(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C32H52N2O6Si/c1-21(2)19-25(30(37)34-18-14-17-26(34)31(38)39-20-24-15-12-11-13-16-24)33-29(36)23(5)27(35)28(22(3)4)40-41(9,10)32(6,7)8/h11-13,15-16,21-23,25-26,28H,14,17-20H2,1-10H3,(H,33,36)/t23?,25-,26-,28-/m0/s1
InChIKeyDIXDFBGVVFOXKZ-HMVMSKLBSA-N
XLogP5.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 10745945) is benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-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](O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DIXDFBGVVFOXKZ-HMVMSKLBSA-N. The full InChI is InChI=1S/C32H52N2O6Si/c1-21(2)19-25(30(37)34-18-14-17-26(34)31(38)39-20-24-15-12-11-13-16-24)33-29(36)23(5)27(35)28(22(3)4)40-41(9,10)32(6,7)8/h11-13,15-16,21-23,25-26,28H,14,17-20H2,1-10H3,(H,33,36)/t23?,25-,26-,28-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 588.86 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).