benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate

C34H50N2O6 — CID 143884022

IUPACbenzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate
SMILESC=CCCCC(Cc1ccccc1)C(=O)OCC(COC)NC(=O)CCC=C.CC(=O)NC(C)CO.c1ccccc1
InChIInChI=1S/C23H33NO4.C6H6.C5H11NO2/c1-4-6-9-14-20(16-19-12-10-8-11-13-19)23(26)28-18-21(17-27-3)24-22(25)15-7-5-2;1-2-4-6-5-3-1;1-4(3-7)6-5(2)8/h4-5,8,10-13,20-21H,1-2,6-7,9,14-18H2,3H3,(H,24,25);1-6H;4,7H,3H2,1-2H3,(H,6,8)
InChIKeyQBWQAWBJHHVNAY-UHFFFAOYSA-N
MW582.78 g/mol
LogP5.03
Rot. Bonds17

About benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate

benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate (PubChem CID 143884022) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate.

Molecular Properties

Compound Namebenzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate
PubChem CID143884022
Molecular FormulaC34H50N2O6
Molecular Weight582.78 g/mol
Exact Mass582.37
IUPAC Namebenzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate
SMILESC=CCCCC(Cc1ccccc1)C(=O)OCC(COC)NC(=O)CCC=C.CC(=O)NC(C)CO.c1ccccc1
InChIInChI=1S/C23H33NO4.C6H6.C5H11NO2/c1-4-6-9-14-20(16-19-12-10-8-11-13-19)23(26)28-18-21(17-27-3)24-22(25)15-7-5-2;1-2-4-6-5-3-1;1-4(3-7)6-5(2)8/h4-5,8,10-13,20-21H,1-2,6-7,9,14-18H2,3H3,(H,24,25);1-6H;4,7H,3H2,1-2H3,(H,6,8)
InChIKeyQBWQAWBJHHVNAY-UHFFFAOYSA-N
XLogP5.03
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate with MolForge

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Launch Full Analysis

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
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4191994
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
CID 3551470
[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-[[(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
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
CID 3700996
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5014976
[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
[(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

Frequently Asked Questions

What is the IUPAC name of benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate?
The IUPAC name of benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate (CID 143884022) is benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate.
What is the SMILES notation for benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate?
The canonical SMILES for benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OCC(COC)NC(=O)CCC=C.CC(=O)NC(C)CO.c1ccccc1.
What is the InChIKey of benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate?
The InChIKey is QBWQAWBJHHVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4.C6H6.C5H11NO2/c1-4-6-9-14-20(16-19-12-10-8-11-13-19)23(26)28-18-21(17-27-3)24-22(25)15-7-5-2;1-2-4-6-5-3-1;1-4(3-7)6-5(2)8/h4-5,8,10-13,20-21H,1-2,6-7,9,14-18H2,3H3,(H,24,25);1-6H;4,7H,3H2,1-2H3,(H,6,8).
What are the key properties of benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate?
benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate has a molecular weight of 582.78 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 143884022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).