ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate

C23H29N3O6 — CID 155531554

IUPACethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=O
InChIInChI=1S/C23H29N3O6/c1-2-32-21(29)11-10-18(14-17-9-6-12-24-22(17)30)25-23(31)19(26-20(28)15-27)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-19H,2,6,9,12-14H2,1H3,(H,24,30)(H,25,31)(H,26,28)/b11-10+/t17-,18+,19-/m0/s1
InChIKeyBJARTHCENJXIBH-CUUBAEMASA-N
MW443.50 g/mol
LogP0.43
Rot. Bonds11

About ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (PubChem CID 155531554) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
PubChem CID155531554
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=O
InChIInChI=1S/C23H29N3O6/c1-2-32-21(29)11-10-18(14-17-9-6-12-24-22(17)30)25-23(31)19(26-20(28)15-27)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-19H,2,6,9,12-14H2,1H3,(H,24,30)(H,25,31)(H,26,28)/b11-10+/t17-,18+,19-/m0/s1
InChIKeyBJARTHCENJXIBH-CUUBAEMASA-N
XLogP0.43
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11226967
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
CID 59120379
CID 59120379
(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 72700618
(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
ethyl (E,4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11489650
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155470302

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (CID 155531554) is ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The InChIKey is BJARTHCENJXIBH-CUUBAEMASA-N. The full InChI is InChI=1S/C23H29N3O6/c1-2-32-21(29)11-10-18(14-17-9-6-12-24-22(17)30)25-23(31)19(26-20(28)15-27)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-19H,2,6,9,12-14H2,1H3,(H,24,30)(H,25,31)(H,26,28)/b11-10+/t17-,18+,19-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate has a molecular weight of 443.50 g/mol, XLogP of 0.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is sourced from PubChem (CID 155531554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).