[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

C33H44N2O6 — CID 4191994

IUPAC[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
SMILESC=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C33H44N2O6/c1-4-6-18-29(19-26-14-9-7-10-15-26)33(39)41-24-30(23-40-22-27-16-11-8-12-17-27)35-32(38)28(13-5-2)20-31(37)34-25(3)21-36/h4-5,7-12,14-17,25,28-30,36H,1-2,6,13,18-24H2,3H3,(H,34,37)(H,35,38)
InChIKeyHOVSCUIJGMKGJK-UHFFFAOYSA-N
MW564.72 g/mol
LogP4.14
Rot. Bonds20

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (PubChem CID 4191994) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.

Molecular Properties

Compound Name[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
PubChem CID4191994
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Name[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
SMILESC=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C33H44N2O6/c1-4-6-18-29(19-26-14-9-7-10-15-26)33(39)41-24-30(23-40-22-27-16-11-8-12-17-27)35-32(38)28(13-5-2)20-31(37)34-25(3)21-36/h4-5,7-12,14-17,25,28-30,36H,1-2,6,13,18-24H2,3H3,(H,34,37)(H,35,38)
InChIKeyHOVSCUIJGMKGJK-UHFFFAOYSA-N
XLogP4.14
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5014976
[(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
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 3267661
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhept-6-enoate
CID 3262799
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
CID 6605593
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607296
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
CID 6605974
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate
CID 135738949
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
CID 3514675
[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
CID 122407405
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5175089
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6606582

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (CID 4191994) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.
What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC(C)CO.
What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The InChIKey is HOVSCUIJGMKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-4-6-18-29(19-26-14-9-7-10-15-26)33(39)41-24-30(23-40-22-27-16-11-8-12-17-27)35-32(38)28(13-5-2)20-31(37)34-25(3)21-36/h4-5,7-12,14-17,25,28-30,36H,1-2,6,13,18-24H2,3H3,(H,34,37)(H,35,38).
What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate has a molecular weight of 564.72 g/mol, XLogP of 4.14, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 4191994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).