[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate

C28H42N2O5 — CID 135739182

IUPAC[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate
SMILESC=CCCC[C@H](Cc1ccccc1)C(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO
InChIInChI=1S/C28H42N2O5/c1-6-8-10-16-24(17-22-14-11-9-12-15-22)27(34)35-20-28(4,5)30-26(33)23(13-7-2)18-25(32)29-21(3)19-31/h6-7,9,11-12,14-15,21,23-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,33)/t21-,23-,24+/m0/s1
InChIKeyWGVOOCOVVRNJMI-OEMFJLHTSA-N
MW486.65 g/mol
LogP3.72
Rot. Bonds17

About [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate

[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 135739182) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

Compound Name[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate
PubChem CID135739182
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate
SMILESC=CCCC[C@H](Cc1ccccc1)C(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO
InChIInChI=1S/C28H42N2O5/c1-6-8-10-16-24(17-22-14-11-9-12-15-22)27(34)35-20-28(4,5)30-26(33)23(13-7-2)18-25(32)29-21(3)19-31/h6-7,9,11-12,14-15,21,23-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,33)/t21-,23-,24+/m0/s1
InChIKeyWGVOOCOVVRNJMI-OEMFJLHTSA-N
XLogP3.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.72
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

[(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-oxo-3-phenylmethoxypropyl] 2-benzylhept-6-enoate
CID 3262799
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
CID 3514675
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
[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
[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
CID 6606919
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-benzylhex-5-enoate
CID 3599199
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhex-5-enoate
CID 135739186
[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-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
CID 3551470
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 6605783

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate?
The IUPAC name of [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) is [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate.
What is the SMILES notation for [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate?
The canonical SMILES for [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO.
What is the InChIKey of [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate?
The InChIKey is WGVOOCOVVRNJMI-OEMFJLHTSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-6-8-10-16-24(17-22-14-11-9-12-15-22)27(34)35-20-28(4,5)30-26(33)23(13-7-2)18-25(32)29-21(3)19-31/h6-7,9,11-12,14-15,21,23-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,33)/t21-,23-,24+/m0/s1.
What are the key properties of [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate?
[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 486.65 g/mol, XLogP of 3.72, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 135739182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).