3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate

C41H54N4O7 — CID 22327101

IUPAC3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H54N4O7/c1-29(46)51-25-15-24-42-37(48)34(27-30-16-10-9-11-17-30)45(8)38(49)35(28-31-21-22-32-18-12-13-19-33(32)26-31)44(7)36(47)20-14-23-41(5,6)43-39(50)52-40(2,3)4/h9-14,16-22,26,34-35H,15,23-25,27-28H2,1-8H3,(H,42,48)(H,43,50)/b20-14+
InChIKeyCPVAHENBKHWHQZ-XSFVSMFZSA-N
MW714.90 g/mol
LogP5.60
Rot. Bonds16

About 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate

3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate (PubChem CID 22327101) has the molecular formula C41H54N4O7 and a molecular weight of 714.90 g/mol. Its IUPAC name is 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate
PubChem CID22327101
Molecular FormulaC41H54N4O7
Molecular Weight714.90 g/mol
Exact Mass714.40
IUPAC Name3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H54N4O7/c1-29(46)51-25-15-24-42-37(48)34(27-30-16-10-9-11-17-30)45(8)38(49)35(28-31-21-22-32-18-12-13-19-33(32)26-31)44(7)36(47)20-14-23-41(5,6)43-39(50)52-40(2,3)4/h9-14,16-22,26,34-35H,15,23-25,27-28H2,1-8H3,(H,42,48)(H,43,50)/b20-14+
InChIKeyCPVAHENBKHWHQZ-XSFVSMFZSA-N
XLogP5.60
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate with MolForge

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Related Compounds

tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 68574261
tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 142007543
tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
CID 54160195
tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 10887136
[(5R)-5-[[(2R)-2-[(5-amino-5-methylhex-2-enoyl)-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
CID 54000975
3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
CID 22327172
[5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
CID 22949342
N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-(phosphanylamino)hex-2-enamide
CID 90767096
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20681005
5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 54450566
(E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20827559
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057222

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate?
The IUPAC name of 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate (CID 22327101) is 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate.
What is the SMILES notation for 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate?
The canonical SMILES for 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate is CC(=O)OCCCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate?
The InChIKey is CPVAHENBKHWHQZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C41H54N4O7/c1-29(46)51-25-15-24-42-37(48)34(27-30-16-10-9-11-17-30)45(8)38(49)35(28-31-21-22-32-18-12-13-19-33(32)26-31)44(7)36(47)20-14-23-41(5,6)43-39(50)52-40(2,3)4/h9-14,16-22,26,34-35H,15,23-25,27-28H2,1-8H3,(H,42,48)(H,43,50)/b20-14+.
What are the key properties of 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate?
3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate has a molecular weight of 714.90 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[methyl-[2-[methyl-[(E)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl acetate is sourced from PubChem (CID 22327101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).