benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

C25H34N2O5 — CID 11178230

IUPACbenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1CC[C@@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5/c1-6-11-19-15-16-21(23(29)31-17-18-13-9-8-10-14-18)27(19)22(28)20(12-7-2)26-24(30)32-25(3,4)5/h6-10,13-14,19-21H,1-2,11-12,15-17H2,3-5H3,(H,26,30)/t19?,20-,21-/m0/s1
InChIKeyXYNGEDMKGRWSQU-AKQSQHNNSA-N
MW442.56 g/mol
LogP4.13
Rot. Bonds9

About benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 11178230) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID11178230
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namebenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1CC[C@@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5/c1-6-11-19-15-16-21(23(29)31-17-18-13-9-8-10-14-18)27(19)22(28)20(12-7-2)26-24(30)32-25(3,4)5/h6-10,13-14,19-21H,1-2,11-12,15-17H2,3-5H3,(H,26,30)/t19?,20-,21-/m0/s1
InChIKeyXYNGEDMKGRWSQU-AKQSQHNNSA-N
XLogP4.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 89204717
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
CID 59947197
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (CID 11178230) is benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is C=CCC1CC[C@@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is XYNGEDMKGRWSQU-AKQSQHNNSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-6-11-19-15-16-21(23(29)31-17-18-13-9-8-10-14-18)27(19)22(28)20(12-7-2)26-24(30)32-25(3,4)5/h6-10,13-14,19-21H,1-2,11-12,15-17H2,3-5H3,(H,26,30)/t19?,20-,21-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11178230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).