benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

C24H33N3O5 — CID 123477309

IUPACbenzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-17(2)21(26(4)22(29)14-25-16-28)13-18(3)23(30)27-12-8-11-20(27)24(31)32-15-19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-21H,8,11-12,14-15H2,1-4H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyMWQNMQOOCSDPKY-LEWJYISDSA-N
MW443.54 g/mol
LogP1.90
Rot. Bonds10

About benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 123477309) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID123477309
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namebenzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-17(2)21(26(4)22(29)14-25-16-28)13-18(3)23(30)27-12-8-11-20(27)24(31)32-15-19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-21H,8,11-12,14-15H2,1-4H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyMWQNMQOOCSDPKY-LEWJYISDSA-N
XLogP1.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 123477309) is benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is MWQNMQOOCSDPKY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-17(2)21(26(4)22(29)14-25-16-28)13-18(3)23(30)27-12-8-11-20(27)24(31)32-15-19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-21H,8,11-12,14-15H2,1-4H3,(H,25,28)/t20-,21+/m0/s1.
What are the key properties of benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).