[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate

C30H38N2O5 — CID 4178311

IUPAC[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)NCC(OC(=O)C(CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O5/c1-4-12-25(19-28(34)32-22(3)21-33)29(35)31-20-27(24-16-10-7-11-17-24)37-30(36)26(13-5-2)18-23-14-8-6-9-15-23/h4-11,14-17,22,25-27,33H,1-2,12-13,18-21H2,3H3,(H,31,35)(H,32,34)
InChIKeyDUNQPCITEXLWSI-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.90
Rot. Bonds16

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate (PubChem CID 4178311) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate.

Molecular Properties

Compound Name[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
PubChem CID4178311
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)NCC(OC(=O)C(CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O5/c1-4-12-25(19-28(34)32-22(3)21-33)29(35)31-20-27(24-16-10-7-11-17-24)37-30(36)26(13-5-2)18-23-14-8-6-9-15-23/h4-11,14-17,22,25-27,33H,1-2,12-13,18-21H2,3H3,(H,31,35)(H,32,34)
InChIKeyDUNQPCITEXLWSI-UHFFFAOYSA-N
XLogP3.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 122408975
(2R)-N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607558
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4639736
[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 135961069
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate
CID 5081720
[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
CID 135739252
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607179
[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 6607407
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
CID 3551470
[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 135739356

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?
The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate (CID 4178311) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate.
What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?
The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)NC(C)CO)C(=O)NCC(OC(=O)C(CC=C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?
The InChIKey is DUNQPCITEXLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-4-12-25(19-28(34)32-22(3)21-33)29(35)31-20-27(24-16-10-7-11-17-24)37-30(36)26(13-5-2)18-23-14-8-6-9-15-23/h4-11,14-17,22,25-27,33H,1-2,12-13,18-21H2,3H3,(H,31,35)(H,32,34).
What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate has a molecular weight of 506.64 g/mol, XLogP of 3.90, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4178311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).