1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate

C27H40N2O5 — CID 3532629

IUPAC1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
SMILESC=CCCCC(Cc1ccccc1)C(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C27H40N2O5/c1-5-7-9-15-24(16-22-13-10-8-11-14-22)27(33)34-21(4)18-28-26(32)23(12-6-2)17-25(31)29-20(3)19-30/h5-6,8,10-11,13-14,20-21,23-24,30H,1-2,7,9,12,15-19H2,3-4H3,(H,28,32)(H,29,31)
InChIKeyCLAMIHLVCMDPOM-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.33
Rot. Bonds17

About 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate

1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate (PubChem CID 3532629) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate.

Molecular Properties

Compound Name1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
PubChem CID3532629
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
SMILESC=CCCCC(Cc1ccccc1)C(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C27H40N2O5/c1-5-7-9-15-24(16-22-13-10-8-11-14-22)27(33)34-21(4)18-28-26(32)23(12-6-2)17-25(31)29-20(3)19-30/h5-6,8,10-11,13-14,20-21,23-24,30H,1-2,7,9,12,15-19H2,3-4H3,(H,28,32)(H,29,31)
InChIKeyCLAMIHLVCMDPOM-UHFFFAOYSA-N
XLogP3.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzylhept-6-enoate
CID 3262799
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4178311
[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate
CID 135739182
[(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
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
CID 3551470
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5014976
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
CID 6606817
[(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
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4191994

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?
The IUPAC name of 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate (CID 3532629) is 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate.
What is the SMILES notation for 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?
The canonical SMILES for 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC(C)CO.
What is the InChIKey of 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?
The InChIKey is CLAMIHLVCMDPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-5-7-9-15-24(16-22-13-10-8-11-14-22)27(33)34-21(4)18-28-26(32)23(12-6-2)17-25(31)29-20(3)19-30/h5-6,8,10-11,13-14,20-21,23-24,30H,1-2,7,9,12,15-19H2,3-4H3,(H,28,32)(H,29,31).
What are the key properties of 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate has a molecular weight of 472.63 g/mol, XLogP of 3.33, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate is sourced from PubChem (CID 3532629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).