benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C24H32N2O7 — CID 73355802

IUPACbenzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H32N2O7/c1-4-31-24(30)20-19(33-20)21(27)25-17(13-15(2)3)22(28)26-12-8-11-18(26)23(29)32-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-20H,4,8,11-14H2,1-3H3,(H,25,27)/t17-,18-,19+,20-/m0/s1
InChIKeyGQLQTLGJYTXSQX-HAGHYFMRSA-N
MW460.53 g/mol
LogP1.58
Rot. Bonds10

About benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 73355802) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID73355802
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H32N2O7/c1-4-31-24(30)20-19(33-20)21(27)25-17(13-15(2)3)22(28)26-12-8-11-18(26)23(29)32-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-20H,4,8,11-14H2,1-3H3,(H,25,27)/t17-,18-,19+,20-/m0/s1
InChIKeyGQLQTLGJYTXSQX-HAGHYFMRSA-N
XLogP1.58
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 73355802) is benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GQLQTLGJYTXSQX-HAGHYFMRSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-4-31-24(30)20-19(33-20)21(27)25-17(13-15(2)3)22(28)26-12-8-11-18(26)23(29)32-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-20H,4,8,11-14H2,1-3H3,(H,25,27)/t17-,18-,19+,20-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(2R,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 73355802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).