ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

About ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 66651846) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID	66651846
Molecular Formula	C32H42N4O7
Molecular Weight	594.71 g/mol
Exact Mass	594.31
IUPAC Name	ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILES	C=C(OCC)c1cc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChI	InChI=1S/C32H42N4O7/c1-7-41-22(3)24-20-26(23-12-10-9-11-13-23)33-27(21-24)29(38)34-25(14-15-28(37)43-32(4,5)6)30(39)35-16-18-36(19-17-35)31(40)42-8-2/h9-13,20-21,25H,3,7-8,14-19H2,1-2,4-6H3,(H,34,38)/t25-/m0/s1
InChIKey	HAVJYVTWFMPJBF-VWLOTQADSA-N
XLogP	4.28
TPSA	127.37 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 66651846) is ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is C=C(OCC)c1cc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1.

What is the InChIKey of ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is HAVJYVTWFMPJBF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-7-41-22(3)24-20-26(23-12-10-9-11-13-23)33-27(21-24)29(38)34-25(14-15-28(37)43-32(4,5)6)30(39)35-16-18-36(19-17-35)31(40)42-8-2/h9-13,20-21,25H,3,7-8,14-19H2,1-2,4-6H3,(H,34,38)/t25-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).